Daily Papers

I review two classes of strong coupling problems in condensed matter physics, and describe insights gained by application of the AdS/CFT correspondence. The first class concerns non-zero temperature dynamics and transport in the vicinity of quantum critical points described by relativistic field theories. I describe how relativistic structures arise in models of physical interest, present results for their quantum critical crossover functions and magneto-thermoelectric hydrodynamics. The second class concerns symmetry breaking transitions of two-dimensional systems in the presence of gapless electronic excitations at isolated points or along lines (i.e. Fermi surfaces) in the Brillouin zone. I describe the scaling structure of a recent theory of the Ising-nematic transition in metals, and discuss its possible connection to theories of Fermi surfaces obtained from simple AdS duals.

We study the effects of a superconducting condensate on holographic Fermi surfaces. With a suitable coupling between the fermion and the condensate, there are stable quasiparticles with a gap. We find some similarities with the phenomenology of the cuprates: in systems whose normal state is a non-Fermi liquid with no stable quasiparticles, a stable quasiparticle peak appears in the condensed phase.

We theoretically investigate the superconducting phase and perpendicular Josephson supercurrent in twisted three-dimensional (3D) superconductors, where two layered 3D materials are stacked with a relative twist. We formulate the Bogoliubov-de Gennes Hamiltonian and develop a self-consistent method to calculate the superconducting order parameter and the resulting supercurrent. Applying this framework to a toy model with Fermi surfaces located near the Brillouin zone corners, we demonstrate a phase discontinuity at the twisted interface, indicating that a Josephson junction is formed purely by the twist. Our calculations reveal that the interface supports a finite critical current even when the Fermi surfaces of the two superconductors are completely separated, unlike in the case of a twisted normal-metal interface. We further show that the critical current can be effectively controlled by the twist angle, transitioning from a high-transparency regime at small angles to a low-transparency regime at larger angles.

Standard bulk probes of multiband superconductors cannot assign pairing gaps to specific electron or hole Fermi surfaces. Here we show that thermal Hall transport (κ_{xy}), constrained by specific heat and normal-state magnetotransport, resolves this ambiguity in the compensated heavy-fermion superconductor CeRu_2. Fixing the gap magnitudes (Δ_e/k_Bapprox 13K, Δ_h/k_Bapprox 8K) and band mobilities completely determines the electronic degrees of freedom in κ_{xx} and κ_{xy}. A low-field sign reversal in κ_{xy} places the larger gap on the heavy Ce 4f electron sheets and the smaller on the hole sheets.

Hybrid superconductor-semiconductor systems have received a great deal of attention in the last few years because of their potential for quantum engineering, including novel qubits and topological devices. The proximity effect, the process by which the semiconductor inherits superconducting correlations, is an essential physical mechanism of such hybrids. Recent experiments have demonstrated the proximity effect in hole-based semiconductors, but, in contrast to electrons, the precise mechanism by which the hole bands acquire superconducting correlations remains an open question. In addition, hole spins exhibit a complex strong spin-orbit interaction, with largely anisotropic responses to electric and magnetic fields, further motivating the importance of understanding the interplay between such effects and the proximity effect. In this work, we analyze this physics with focus on germanium-based two-dimensional gases. Specifically, we develop an effective theory supported by full numerics, allowing us to extract various analytical expressions and predict different types of superconducting correlations including non-standard forms of singlet and triplet pairing mechanisms with non-trivial momentum dependence; as well as different Zeeman and Rashba spin-orbit contributions. This, together with their precise dependence on electric and magnetic fields, allows us to make specific experimental predictions, including the emergence of f-type superconductivity, Bogoliubov Fermi surfaces, and gapless regimes caused by large in-plane magnetic fields.

Ising spin-orbit coupling (SOC) is widely known for locking electronic spins and protecting superconductivity against in-plane paramagnetic pair breaking. Here we show that, in a correlated multiorbital system, Ising SOC can play a qualitatively different role: it reconstructs the hierarchy of spin-fluctuation-mediated pairing channels by reshaping the low-energy Fermi surfaces, orbital-spin coherence factors, and momentum-resolved scattering phase space. We study a noncentrosymmetric two-orbital triangular-lattice model with Rashba SOC, Ising SOC, and onsite SOC. We solve the pairing problem within a multiorbital random-phase-approximation framework. In the single-orbital limit, an E-representation state with a dominant S_z=0 component emerges only at relatively strong Ising SOC. Orbital degrees of freedom facilitate the stabilization of this pairing state at a smaller nominal Ising SOC strength and generate a broad competition between E and A_1 pairing channels. The E state can maintain the same S_z=0 triplet character, whereas the A_1 state becomes a fully gapped sign-changing splusminus superconductor. The latter also realizes a topologically nontrivial phase in the time-reversal-invariant weak-pairing regime, with a nonzero Z_2 index, Wilson-loop spectral flow, and boundary modes. Its topology is not carried by a single orbital pairing component, but emerges cooperatively from the dominant intra- and inter-orbital pairing components. These results establish a microscopic route by which Ising SOC and orbital hybridization can reconstruct interaction-driven superconductivity, producing both Ising-triplet and topological singlet-dominated phases in correlated non-centrosymmetric systems.

Recently, the statistical effect of fermionic superradiance is approved by series of experiments both in free space and in a cavity. The Pauli blocking effect can be visualized by a 1/2 scaling of Dicke transition critical pumping strength against particle number Nat for fermions in a trap. However, the Fermi surface nesting effect, which manifests the enhancement of superradiance by Fermi statistics is still very hard to be identified. Here we studied the influence of localized fermions on the trap edge when both pumping optical lattice and the trap are presented. We find due to localization, the statistical effect in superradiant transition is enhanced. Two new scalings of critical pumping strength are observed as 4/3, and 2/3 for mediate particle number, and the Pauli blocking scaling 1/3 (2d case) in large particle number limit is unaffected. Further, we find the 4/3 scaling is subject to a power law increasing with rising ratio between recoil energy and trap frequency in pumping laser direction. The divergence of this scaling of critical pumping strength against N_{rm at} in E_R/omega_xrightarrow+infty limit can be identified as the Fermi surface nesting effect. Thus we find a practical experimental scheme for visualizing the long-desired Fermi surface nesting effect with the help of trap induced localization in a two-dimensional Fermi gas in a cavity.

Since the mid-eighties there has been an accumulation of metallic materials whose thermodynamic and transport properties differ significantly from those predicted by Fermi liquid theory. Examples of these so-called non-Fermi liquids include the strange metal phase of high transition temperature cuprates, and heavy fermion systems near a quantum phase transition. We report on a class of non-Fermi liquids discovered using gauge/gravity duality. The low energy behavior of these non-Fermi liquids is shown to be governed by a nontrivial infrared (IR) fixed point which exhibits nonanalytic scaling behavior only in the temporal direction. Within this class we find examples whose single-particle spectral function and transport behavior resemble those of strange metals. In particular, the contribution from the Fermi surface to the conductivity is inversely proportional to the temperature. In our treatment these properties can be understood as being controlled by the scaling dimension of the fermion operator in the emergent IR fixed point.

Topological kagome systems have been a topic of great interest in condensed matter physics due totheir unique electronic properties. The vanadium-based kagome materials are particularly intrigu-ing since they exhibit exotic phenomena such as charge density wave (CDW) and unconventionalsuperconductivity. The origin of these electronic instabilities is not fully understood, and the re-cent discovery of a charge density wave in ScV6Sn6provides a new avenue for investigation. In thiswork, we investigate the electronic structure of the novel kagome metal ScV6Sn6using angle resolvedphotoemission spectroscopy (ARPES), scanning tunneling microscopy (STM), and first-principlesdensity functional theory calculations. Our analysis reveals for the first time the temperature-dependent band changes of ScV6Sn6and identifies a new band that exhibits a strong signatureof a structure with CDW below the critical temperature. Further analysis revealed that this newband is due to the surface kagome layer of the CDW structure. In addition, a Lifshitz transition isidentified in the ARPES spectra that is related to the saddle point moving across the Fermi levelat the critical temperature for the CDW formation. This result shows the CDW behavior may alsobe related to nesting of the saddle point, similar to related materials. However, no energy gap is observed at the Fermi level and thus the CDW is not a typical Fermi surface nesting scenario. These results provide new insights into the underlying physics of the CDW in the kagome materials and could have implications for the development of materials with new functionality.

The Fermi Large Area Telescope (Fermi-LAT, hereafter LAT), the primary instrument on the Fermi Gamma-ray Space Telescope (Fermi) mission, is an imaging, wide field-of-view, high-energy γ-ray telescope, covering the energy range from 20 MeV to more than 300 GeV. During the first years of the mission the LAT team has gained considerable insight into the in-flight performance of the instrument. Accordingly, we have updated the analysis used to reduce LAT data for public release as well as the Instrument Response Functions (IRFs), the description of the instrument performance provided for data analysis. In this paper we describe the effects that motivated these updates. Furthermore, we discuss how we originally derived IRFs from Monte Carlo simulations and later corrected those IRFs for discrepancies observed between flight and simulated data. We also give details of the validations performed using flight data and quantify the residual uncertainties in the IRFs. Finally, we describe techniques the LAT team has developed to propagate those uncertainties into estimates of the systematic errors on common measurements such as fluxes and spectra of astrophysical sources.

Quantum materials hosting Weyl fermions have opened a new era of research in condensed matter physics. First proposed in 1929 in particle physics, Weyl fermions have yet to be observed as elementary particles. In 2015, Weyl fermions were detected as collective electronic excitations in the strong spin-orbit coupled material tantalum arsenide, TaAs. This discovery was followed by a flurry of experimental and theoretical explorations of Weyl phenomena in materials. Weyl materials naturally lend themselves to the exploration of the topological index associated with Weyl fermions and their divergent Berry curvature field, as well as the topological bulk-boundary correspondence giving rise to protected conducting surface states. Here, we review the broader class of Weyl topological phenomena in materials, starting with the observation of emergent Weyl fermions in the bulk and of Fermi arc states on the surface of the TaAs family of crystals by photoemission spectroscopy. We then discuss some of the exotic optical and magnetic responses observed in these materials, as well as the progress in developing some of the related chiral materials. We discuss the conceptual development of high-fold chiral fermions, which generalize Weyl fermions, and we review the observation of high-fold chiral fermion phases by taking the rhodium silicide, RhSi, family of crystals as a prime example. Lastly, we discuss recent advances in Weyl-line phases in magnetic topological materials. With this Review, we aim to provide an introduction to the basic concepts underlying Weyl physics in condensed matter, and to representative materials and their electronic structures and topology as revealed by spectroscopic studies. We hope this work serves as a guide for future theoretical and experimental explorations of chiral fermions and related topological quantum systems with potentially enhanced functionalities.

The Fermi-Hubbard model (FHM) is a cornerstone of modern condensed matter theory. Developed for interacting electrons in solids, which typically exhibit SU(2) symmetry, it describes a wide range of phenomena, such as metal to insulator transitions and magnetic order. Its generalized SU(N)-symmetric form, originally applied to multi-orbital materials such as transition-metal oxides, has recently attracted much interest owing to the availability of ultracold SU(N)-symmetric atomic gases. Here we report on a detailed experimental investigation of the SU(N)-symmetric FHM using local probing of an atomic gas of ytterbium in an optical lattice to determine the equation of state through different interaction regimes. We prepare a low-temperature SU(N)-symmetric Mott insulator and characterize the Mott crossover, representing important steps towards probing predicted novel SU(N)-magnetic phases.

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration iteration, but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

A domain wall (DW) which moves parallel to a magnetically compensated interface between an antiferromagnetic insulator (AFMI) and a two-dimensional (2D) metal can pump spin polarization into the metal. It is assumed that localized spins of a collinear AFMI interact with itinerant electrons through their exchange interaction on the interface. We employed the formalism of Keldysh Green's functions for electrons which experience potential and spin-orbit scattering on random impurities. This formalism allows a unified analysis of spin pumping, spin diffusion and spin relaxation effects on a 2D electron gas. It is shown that the pumping of a nonstaggered magnetization into the metal film takes place in the second order with respect to the interface exchange interaction. At sufficiently weak spin relaxation this pumping effect can be much stronger than the first-order effect of the Pauli magnetism which is produced by the small nonstaggered exchange field of the DW. It is shown that the pumped polarization is sensitive to the geometry of the electron's Fermi surface and increases when the wave vector of the staggered magnetization approaches the nesting vector of the Fermi surface. In a disordered diffusive electron gas the induced spin polarization follows the motion of the domain wall. It is distributed asymmetrically around the DW over a distance which can be much larger than the DW width.

(Abridged) The Large Area Telescope (Fermi/LAT, hereafter LAT), the primary instrument on the Fermi Gamma-ray Space Telescope (Fermi) mission, is an imaging, wide field-of-view, high-energy gamma-ray telescope, covering the energy range from below 20 MeV to more than 300 GeV. This paper describes the LAT, its pre-flight expected performance, and summarizes the key science objectives that will be addressed. On-orbit performance will be presented in detail in a subsequent paper. The LAT is a pair-conversion telescope with a precision tracker and calorimeter, each consisting of a 4x4 array of 16 modules, a segmented anticoincidence detector that covers the tracker array, and a programmable trigger and data acquisition system. Each tracker module has a vertical stack of 18 x,y tracking planes, including two layers (x and y) of single-sided silicon strip detectors and high-Z converter material (tungsten) per tray. Every calorimeter module has 96 CsI(Tl) crystals, arranged in an 8 layer hodoscopic configuration with a total depth of 8.6 radiation lengths. The aspect ratio of the tracker (height/width) is 0.4 allowing a large field-of-view (2.4 sr). Data obtained with the LAT are intended to (i) permit rapid notification of high-energy gamma-ray bursts (GRBs) and transients and facilitate monitoring of variable sources, (ii) yield an extensive catalog of several thousand high-energy sources obtained from an all-sky survey, (iii) measure spectra from 20 MeV to more than 50 GeV for several hundred sources, (iv) localize point sources to 0.3 - 2 arc minutes, (v) map and obtain spectra of extended sources such as SNRs, molecular clouds, and nearby galaxies, (vi) measure the diffuse isotropic gamma-ray background up to TeV energies, and (vii) explore the discovery space for dark matter.

Simulating large, strongly interacting fermionic systems remains a major challenge for existing numerical methods. In this work, we present, for the first time, the application of neural quantum states - specifically, hidden fermion determinant states (HFDS) - to simulate the strongly interacting limit of the Fermi-Hubbard model, namely the t-J model, across the entire doping regime. We demonstrate that HFDS achieve energies competitive with matrix product states (MPS) on lattices as large as 8 times 8 sites while using several orders of magnitude fewer parameters, suggesting the potential for efficient application to even larger system sizes. This remarkable efficiency enables us to probe low-energy physics across the full doping range, providing new insights into the competition between kinetic and magnetic interactions and the nature of emergent quasiparticles. Starting from the low-doping regime, where magnetic polarons dominate the low energy physics, we track their evolution with increasing doping through analyses of spin and polaron correlation functions. Our findings demonstrate the potential of determinant-based neural quantum states with inherent fermionic sign structure, opening the way for simulating large-scale fermionic systems at any particle filling.

We review theoretical and experimental highlights in transport in two-dimensional materials focussing on key developments over the last five years. Topological insulators are finding applications in magnetic devices, while Hall transport in doped samples and the general issue of topological protection remain controversial. In transition metal dichalcogenides valley-dependent electrical and optical phenomena continue to stimulate state-of-the-art experiments. In Weyl semimetals the properties of Fermi arcs are being actively investigated. A new field, expected to grow in the near future, focuses on the non-linear electrical and optical responses of topological materials, where fundamental questions are once more being asked about the intertwining roles of the Berry curvature and disorder scattering. In topological superconductors the quest for chiral superconductivity, Majorana fermions and topological quantum computing is continuing apace.

We conducted a high-throughput search for topological magnetic materials on 522 new, experimentally reported commensurate magnetic structures from MAGNDATA, doubling the number of available materials on the Topological Magnetic Materials database. This brings up to date the previous studies which had become incomplete due to the discovery of new materials. For each material, we performed first-principle electronic calculations and diagnosed the topology as a function of the Hubbard U parameter. Our high-throughput calculation led us to the prediction of 250 experimentally relevant topologically non-trivial materials, which represent 47.89% of the newly analyzed materials. We present five remarkable examples of these materials, each showcasing a different topological phase: Mn{}_2AlB{}_2 (BCSID 1.508), which exhibits a nodal line semimetal to topological insulator transition as a function of SOC, CaMnSi (BCSID 0.599), a narrow gap axion insulator, UAsS (BCSID 0.594) a 5f-orbital Weyl semimetal, CsMnF{}_4 (BCSID 0.327), a material presenting a new type of quasi-symmetry protected closed nodal surface and FeCr{}_2S{}_4 (BCSID 0.613), a symmetry-enforced semimetal with double Weyls and spin-polarised surface states.

Comprehensive study using DC transport, specific heat, magnetization, and two-coil mutual inductance measurements unveils an understanding of three temperature regimes in SmB_6: (i) T geq T^{*} (sim66K), (ii) T_g (sim40 K) leq T < T^{*}, and (iii) T < T_g. Onset of Kondo breakdown below T^{*} releases disorder-driven magnetic fluctuations, which splits the bulk (sim116K) and surface Kondo temperature (T_k^{s} approx 7 K). Below T_g, as magnetic fluctuations subside, surface Kondo screening revives, stabilizing the topological surface state and generating an in-gap feature (sim2.2 meV) across which Dirac-like carriers are excited. Nyquist impedance analysis reveals a crossover from purely capacitive to capacitive-inductive behavior, signalling a disorder-driven two-fluid phase of heavy quasiparticles and light, high-mobility carriers below T_g. We identify a characteristic length scale, L_{ν_0}(T), associated with the high-mobility phase, exhibiting an almost divergent trend below T_k^{s}. These findings underscore the complex nature of the surface conducting state in SmB_6.

At zero temperature, a dilute Fermi gas with an attractive contact interaction forms a superfluid with gapped fermionic excitations. We show that the gap at weak coupling can be organized as a trans-series expansion in the interaction strength and the asymptotic Gor'kov-Melik-Barkhudarov gap. Low-energy virtual quasiparticles generate corrections that are linear in the gap with a leading coefficient nearly 25times larger than the other known coefficients. This substantially increases the gap at intermediate densities, highlighting that systematic corrections are crucial for quantitative predictions.

Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)^{1-3} offer a computationally efficient alternative to density functional theory (DFT)^4 for PES modeling across the periodic table. However, their accuracy today is fundamentally constrained due to a reliance on DFT relaxation data.^{5,6} Here, we introduce MatPES, a foundational PES dataset comprising sim 400,000 structures carefully sampled from 281 million molecular dynamics snapshots that span 16 billion atomic environments. We demonstrate that UMLIPs trained on the modestly sized MatPES dataset can rival, or even outperform, prior models trained on much larger datasets across a broad range of equilibrium, near-equilibrium, and molecular dynamics property benchmarks. We also introduce the first high-fidelity PES dataset based on the revised regularized strongly constrained and appropriately normed (r^2SCAN) functional^7 with greatly improved descriptions of interatomic bonding. The open source MatPES initiative emphasizes the importance of data quality over quantity in materials science and enables broad community-driven advancements toward more reliable, generalizable, and efficient UMLIPs for large-scale materials discovery and design.

Hydrogen-rich materials under pressure are candidates for conventional phonon-mediated superconductivity, but first-principles electron--phonon-coupling (EPC) calculations are computationally demanding. We develop an interpretable multistage workflow for prioritizing binary hydride superconductors before full EPC calculations. Using controlled cubic X_mH_n prototypes at 200~GPa, we introduce the spectral moment A_1 as an intermediate measure of electron--phonon perturbation strength. In its linewidth-based construction, A_1 remains finite as harmonic phonons soften, allowing related structures with imaginary harmonic modes to be screened; it does not establish superconductivity or physical realizability for unstable structures. For dynamically stable cubic systems, A_1 correlates strongly with the H-1s density-of-states fraction at the Fermi level, α, a projected Fermi-surface descriptor, β, and atomic number density, ρ. These trends are summarized heuristically by A_1approx hαβρ, where h is framework- and pressure-dependent; the descriptor is used for ranking, not as a universal T_c predictor. We incorporate αβρ and enthalpic competitiveness into a three-stage evolutionary search comprising multiobjective structural screening, harmonic-phonon stability filtering, and coarse density-functional perturbation-theory (DFPT) EPC calculations. Application to more than 100,000 binary hydride structures at 50 and 200~GPa identifies candidates and prioritizes NaH_6 structural families. Higher-accuracy calculations show that Pm3m NaH_6 is dynamically stable down to 50~GPa and has a harmonic Allen--Dynes estimate of T_capprox230~K. The framework combines electronic descriptors with progressively more expensive stability and EPC calculations for scalable hydride exploration.

A general approach is formulated to describe spontaneous surface current distribution in a chiral p-wave superconductor. We use the quasiclassical Eilenberger formalism in the Ricatti parametrization to describe various types of the superconductor surface, including arbitrary roughness and metallic behaviour of the surface layer. We calculate angle resolved distributions of the spontaneous surface currents and formulate the conditions of their observability. We argue that local measurements of these currents by muSR technique may provide an information on the underlying pairing symmetry in the bulk superconductor.

We consider fermions in a zero-temperature superconducting anti-de Sitter domain wall solution and find continuous bands of normal modes. These bands can be either partially filled or totally empty and gapped. We present a semi-classical argument which approximately captures the main features of the normal mode spectrum.

A refined semi-holographic non-Fermi liquid model, in which carrier electrons hybridize with operators of a holographic critical sector, has been proposed recently for strange metallic behavior. The model, consistently with effective theory approach, has two couplings whose ratio is related to the doping. We explain the origin of the linear-in-T resistivity and strange metallic behavior as a consequence of the emergence of a universal form of the spectral function which is independent of the model parameters when the ratio of the two couplings take optimal values determined only by the critical exponent. This universal form fits well with photoemission data of copper oxide samples for under/optimal/over-doping with a fixed exponent over a wide range of temperatures. We further obtain a refined Planckian dissipation scenario in which the scattering time τ= f cdot hbar /(k_B T), with f being O(1) at strong coupling, but O(10) at weak coupling.

Describing fermionic systems with attractive interactions, such as superconductors and atomic nuclei, beyond the mean-field level remains a central challenge. In this work, we investigate the performance of Bogoliubov fully self-consistent GW (Bog.~scGW) and second-order Green's function (Bog.~scGF2) methods, implemented within a unified imaginary-time and imaginary-frequency framework. Using the attractive Hubbard model as a benchmark against full configuration interaction (FCI), we find that Bog. scGF2 provides a more accurate description than Bog.~scGW. In particular, Bog.~scGW systematically overestimates the correlation energy, with errors increasing rapidly as the attractive interaction strength grows. These results highlight the importance of exchange contributions in strongly correlated fermionic systems, even when exchange effects are included only at low order in perturbation theory.

The last few years have seen significant experimental progress in characterizing the copper-based hole-doped high temperature superconductors in the regime of low hole density, p. Quantum oscillations, NMR, X-ray, and STM experiments have shed much light on the nature of the ordering at low temperatures. We review evidence that the order parameter in the non-Lanthanum-based cuprates is a d-form factor density-wave. This novel order acts as an unexpected window into the electronic structure of the pseudogap phase at higher temperatures in zero field: we argue in favor of a `fractionalized Fermi liquid' (FL*) with 4 pockets of spin S=1/2, charge +e fermions enclosing an area specified by p.

We present a neural flow wavefunction, Gauge-Fermion FlowNet, and use it to simulate 2+1D lattice compact quantum electrodynamics with finite density dynamical fermions. The gauge field is represented by a neural network which parameterizes a discretized flow-based transformation of the amplitude while the fermionic sign structure is represented by a neural net backflow. This approach directly represents the U(1) degree of freedom without any truncation, obeys Guass's law by construction, samples autoregressively avoiding any equilibration time, and variationally simulates Gauge-Fermion systems with sign problems accurately. In this model, we investigate confinement and string breaking phenomena in different fermion density and hopping regimes. We study the phase transition from the charge crystal phase to the vacuum phase at zero density, and observe the phase seperation and the net charge penetration blocking effect under magnetic interaction at finite density. In addition, we investigate a magnetic phase transition due to the competition effect between the kinetic energy of fermions and the magnetic energy of the gauge field. With our method, we further note potential differences on the order of the phase transitions between a continuous U(1) system and one with finite truncation. Our state-of-the-art neural network approach opens up new possibilities to study different gauge theories coupled to dynamical matter in higher dimensions.

We reconstruct the extra-galactic gamma-ray source-count distribution, or dN/dS, of resolved and unresolved sources by adopting machine learning techniques. Specifically, we train a convolutional neural network on synthetic 2-dimensional sky-maps, which are built by varying parameters of underlying source-counts models and incorporate the Fermi-LAT instrumental response functions. The trained neural network is then applied to the Fermi-LAT data, from which we estimate the source count distribution down to flux levels a factor of 50 below the Fermi-LAT threshold. We perform our analysis using 14 years of data collected in the (1,10) GeV energy range. The results we obtain show a source count distribution which, in the resolved regime, is in excellent agreement with the one derived from catalogued sources, and then extends as dN/dS sim S^{-2} in the unresolved regime, down to fluxes of 5 cdot 10^{-12} cm^{-2} s^{-1}. The neural network architecture and the devised methodology have the flexibility to enable future analyses to study the energy dependence of the source-count distribution.

Molecular dynamics simulation of plasma-surface interactions requires an interatomic potential that is simultaneously accurate, computationally efficient, and able to describe many elements and bonding types in reactive systems. In principle, a foundation model for machine-learned interatomic potential (MLIP) can meet these demands. We explore the use of the Universal Models for Atoms (UMA) model, developed by Meta FAIR, for the interactions of oxygen plasma species on a multilayer of WS_2, a promising 2D material. Starting from the pretrained uma-s-1p1 model under the Open Catalyst 2020 (OC20) task, we apply an iterative fine-tuning loop with maximally diverse configuration sampling using Smooth Overlap of Atomic Positions (SOAP) and Farthest Point Sampling (FPS); DFT labeling at the PBE+D3+U+spin level; and fine-tuning on energy, force, and stress labels. Even in the absence of fine-tuning, the pretrained model reproduces the production-scale observables of interest, namely, chemisorbed S and O coverage under 15eV O^+ and O_2^+ bombardment. These results were obtained without spin polarization and Hubbard U correction. Nonetheless, fine-tuning reduces the energy and force mean absolute error (MAE) to 4.5times10^{-3}eV/atom and 0.076eV/angstrom, respectively.

The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. By analogy to spin electronic system, topological concepts have been extended into phonons, boosting the birth of topological phononics (TPs). Here, we present a high-throughput screening and data-driven approach to compute and evaluate TPs among over 10,000 materials. We have clarified 5014 TP materials and classified them into single Weyl, high degenerate Weyl, and nodal-line (ring) TPs. Among them, three representative cases of TPs have been discussed in detail. Furthermore, we suggest 322 TP materials with potential clean nontrivial surface states, which are favorable for experimental characterizations. This work significantly increases the current library of TP materials, which enables an in-depth investigation of their structure-property relations and opens new avenues for future device design related to TPs.

This thesis addresses a fundamental problem in deformation quantization: the difficulty of calculating the star-exponential, the symbol of the evolution operator, due to convergence issues. Inspired by the formalism that connects the star-exponential with the quantum propagator for bosonic systems, this work develops the analogous extension for the fermionic case. A rigorous method, based on Grassmann variables and coherent states, is constructed to obtain a closed-form expression for the fermionic star-exponential from its associated propagator. As a primary application, a fermionic version of the Feynman-Kac formula is derived within this formalism, allowing for the calculation of the ground state energy directly in phase space. Finally, the method is validated by successfully applying it to the simple and driven harmonic oscillators, where it is demonstrated that a simplified ("naive") approach (with an ad-hoc "remediation") is a valid weak-coupling limit of the rigorous ("meticulous") formalism, thereby providing a new and powerful computational tool for the study of fermionic systems.

The study of twisted two-dimensional (2D) materials, where twisting layers create moiré superlattices, has opened new opportunities for investigating topological phases and strongly correlated physics. While systems such as twisted bilayer graphene (TBG) and twisted transition metal dichalcogenides (TMDs) have been extensively studied, the broader potential of a seemingly infinite set of other twistable 2D materials remains largely unexplored. In this paper, we define "theoretically twistable materials" as single- or multi-layer structures that allow for the construction of simple continuum models of their moiré structures. This excludes, for example, materials with a "spaghetti" of bands or those with numerous crossing points at the Fermi level, for which theoretical moiré modeling is unfeasible. We present a high-throughput algorithm that systematically searches for theoretically twistable semimetals and insulators based on the Topological 2D Materials Database. By analyzing key electronic properties, we identify thousands of new candidate materials that could host rich topological and strongly correlated phenomena when twisted. We propose representative twistable materials for realizing different types of moiré systems, including materials with different Bravais lattices, valleys, and strength of spin-orbital coupling. We provide examples of crystal growth for several of these materials and showcase twisted bilayer band structures along with simplified twisted continuum models. Our results significantly broaden the scope of moiré heterostructures and provide a valuable resource for future experimental and theoretical studies on novel moiré systems.

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense materials space, consisting of simultaneously the atomic, compositional, and structural spaces. Topological insulators, presenting symmetry-protected metallic edge states, are a promising class of materials for different applications. However, further, development is limited by the scarcity of viable candidates. Here we present and discuss machine learning-accelerated strategies for searching the materials space for two-dimensional topological materials. We show the importance of detailed investigations of each machine learning component, leading to different results. Using recently created databases containing thousands of ab initio calculations of 2D materials, we train machine learning models capable of determining the electronic topology of materials, with an accuracy of over 90%. We can then generate and screen thousands of novel materials, efficiently predicting their topological character without the need for a priori structural knowledge. We discover 56 non-trivial materials, of which 17 novel insulating candidates for further investigation, for which we corroborate their topological properties with density functional theory calculations. This strategy is 10times more efficient than the trial-and-error approach while few orders of magnitude faster and is a proof of concept for guiding improved materials discovery search strategies.

Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases possible, extracting quasiparticle dispersion (closely related to BS) from photoemission band mapping data is currently limited by the available computational methods. To cope with the growing size and scale of photoemission data, we develop a pipeline including probabilistic machine learning and the associated data processing, optimization and evaluation methods for band structure reconstruction, leveraging theoretical calculations. The pipeline reconstructs all 14 valence bands of a semiconductor and shows excellent performance on benchmarks and other materials datasets. The reconstruction uncovers previously inaccessible momentum-space structural information on both global and local scales, while realizing a path towards integration with materials science databases. Our approach illustrates the potential of combining machine learning and domain knowledge for scalable feature extraction in multidimensional data.

Moiré semiconductors provide a physical realization of the Hubbard model. Bandwidth-tuned Mott transitions and complex phase diagrams mimicking those of high-temperature superconductors have been demonstrated near a weak Mott insulating state at half-band-filling. The platform also provides an opportunity to explore the physics of a partially filled Hubbard band at doping densities far away from the Mott insulator, a regime that has remained largely unexplored. Here we report the emergence of an extended strange metal (ESM), in both doping density and twist angle, in a partially filled Hubbard band of twisted bilayer WSe2. The ESM is in the clean limit, persists down to 100mK, and spans over multiple symmetry-breaking ground states; it also appears only at small twist angles, where electronic correlations are strong. These observations distinguish the state from the reported strange metals associated with quantum criticality and favor the viewpoint that it is an intrinsic state of matter. We also report the observation of a new superconducting dome being developed from the ESM but far away from both the Mott insulating state and the van Hove singularity of the material. Our work opens the door to exploring the new regime of partially filled Hubbard bands in the clean limit.

Using an evolutionary algorithm in combination with first-principles density functional theory calculations, we identify two-dimensional (2D) CaP_3 monolayer as a new Dirac semimetal due to inversion and nonsymmorphic spatial symmetries of the structure. This new topological material, composed of light elements, exhibits high structural stability (higher than the phase known in the literature), which is confirmed by thermodynamic and kinetic stability analysis. Moreover, it satisfies the electron filling criteria, so that its Dirac state is located near the Fermi level. The existence of the Dirac state predicted by the theoretical symmetry analysis is also confirmed by first-principles electronic band structure calculations. We find that the energy position of the Dirac state can be tuned by strain, while the Dirac state is unstable against an external electric field since it breaks the spatial inversion symmetry. Our findings should be instrumental in the development of 2D Dirac fermions based on light elements for their application in nanoelectronic devices and topological electronics.

We study interlayer exciton superfluidity versus layer separation in two-dimensional electron-hole bilayers at zero magnetic field and quantum Hall bilayers at total filling ν_T=1. Unscreened Hartree-Fock theory predicts coherence at every finite separation, with an energy scale decaying inversely with separation at large distances. We examine how screening, correlations, and spatial instabilities modify this prediction. At zero field, we solve the linearized gap equation with the full momentum and frequency dependence of the interaction screened within the random-phase approximation, without an imposed cutoff. The apparent plasmon enhancement of pairing in the ladder approximation is largely cancelled by the second-order crossed-rung correction. Static screening determines the leading pairing exponent in the controlled high-density limit at fixed separation. At large separation, the pairing scale falls exponentially with squared separation while the instability persists. Extending this result to fixed density assumes Fermi-liquid layers and higher-order dynamical corrections subleading to the static pairing interaction. At high field, we obtain an analytic uniform Hartree-Fock saddle point in the lowest Landau level, coherent at every finite separation. Within Hartree-Fock theory, its finite-wave-vector collective-mode instability favors an excitonic supersolid, distinguishing loss of spatial uniformity from loss of coherence. We conjecture that the quantum Hall bilayer evolves continuously toward weak pairing of composite fermions, with a scale far below the mean-field prediction at large separation. This suppression could produce an apparent critical separation at finite temperature without a ground-state quantum phase transition. The comparison separates the existence, energy scale, and spatial stability of interlayer coherence.

The amplitude of ground state superconducting energy gap Δ(0) and relative jump in electronic specific heat at the transition temperature, ΔC{/}γT_c, are primary fundamental parameters of any superconductor. There are several well-established techniques to measure these values for bulk samples. However, there is limited number of techniques which can be applied to measure these parameters in atomically thin superconductors. Here we proposed a new approach to extract Δ(0) and ΔC{/}γT_c in atomically thin superconductors by utilizing perpendicular, Bc2,perp(T) (when magnetic field is applied in perpendicular direction to the film surface), and parallel, Bc2,||(T) (when magnetic field is applied in parallel direction to the film surface), upper critical field data. Deduced parameters for few layers thick Al, Sn, NbSe2, MoS2, magic angle twisted trilayer graphene (MATTG), and WTe2 are well matched values expected for strong- and moderately strong-coupled electron-phonon mediated superconductors. Observed, in many atomically thin superconductors, an enhancement of Bc2,||(0) above the Pauli-Clogston-Chandrasekhar limiting field (i.e., magnetic field required to break the Cooper pair) is explained based on the sample geometry, without an assumption that some exotic pairing mechanism, for instance, Ising-type, is emergent in these materials.

Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to these interacting fermion problems has exponential cost, while Monte Carlo methods are plagued by the fermionic sign problem. These limitations of classical computational methods have made even few-atom molecular structures problems of practical interest for medium-sized quantum computers. Yet, thus far experimental implementations have been restricted to molecules involving only Period I elements. Here, we demonstrate the experimental optimization of up to six-qubit Hamiltonian problems with over a hundred Pauli terms, determining the ground state energy for molecules of increasing size, up to BeH2. This is enabled by a hardware-efficient variational quantum eigensolver with trial states specifically tailored to the available interactions in our quantum processor, combined with a compact encoding of fermionic Hamiltonians and a robust stochastic optimization routine. We further demonstrate the flexibility of our approach by applying the technique to a problem of quantum magnetism. Across all studied problems, we find agreement between experiment and numerical simulations with a noisy model of the device. These results help elucidate the requirements for scaling the method to larger systems, and aim at bridging the gap between problems at the forefront of high-performance computing and their implementation on quantum hardware.

The current version of the Fermi Large Area Telescope data (P8R2) has been publicly available since June 2015, with the caveat that the residual background of all event classes, except ULTRACLEANVETO, was not fully isotropic: it was enhanced by a factor ~2 at 1-3 GeV within ~20 deg of the Ecliptic compared to the poles. By investigating the residual background using data only, we were able to find two sources of residual background: one due to non-interacting heavy ions and one due to cosmic-ray electrons leaking through the ribbons of the Anti-Coincidence Detector, the latter source being responsible for the background anisotropy. A set of simple cuts allows us to reject these events while losing less than 1% of the SOURCE class acceptance. This new selection has been used to produce a new version of the LAT data (P8R3).

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

Among a huge variety of known two-dimensional materials, some of them have anisotropic crystal structures; examples include so different systems as a few-layer black phoshphorus (phosphorene), beryllium nitride BeN_4, van der Waals magnet CrSBr, rhenium dichalgogenides ReX_2. As a consequence, their optical and electronic properties turn out to be highly anisotropic as well. In some cases, the anisotropy results not just in a smooth renormalization of observable properties in comparison with the isotropic case but in the appearance of dramatically new physics. The examples are hyperbolic plasmons and excitons, strongly anisotropic ordering of adatoms at the surface of two-dimensional or van der Waals materials, essential change of transport and superconducting properties. Here, we present a systematic review of electronic structure, transport and optical properties of several representative groups of anisotropic two-dimensional materials including semiconductors, anisotropic Dirac and semi-Dirac materials, as well as superconductors.

The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which not only increases the cost of experiments but also prolongs the period of discovering new superconducting materials. In recent years, machine learning has been increasingly applied to materials science. Based on this, this manuscript proposes the use of XGBoost model to identify superconductors; the first application of deep forest model to predict the critical temperature of superconductors; the first application of deep forest to predict the band gap of materials; and application of a new sub-network model to predict the Fermi energy level of materials. Compared with our known similar literature, all the above algorithms reach state-of-the-art. Finally, this manuscript uses the above models to search the COD public dataset and identify 50 candidate superconducting materials with possible critical temperature greater than 90 K.

We initiate a holographic model building approach to `strange metallic' phenomenology. Our model couples a neutral Lifshitz-invariant quantum critical theory, dual to a bulk gravitational background, to a finite density of gapped probe charge carriers, dually described by D-branes. In the physical regime of temperature much lower than the charge density and gap, we exhibit anomalous scalings of the temperature and frequency dependent conductivity. Choosing the dynamical critical exponent z appropriately we can match the non-Fermi liquid scalings, such as linear resistivity, observed in strange metal regimes. As part of our investigation we outline three distinct string theory realizations of Lifshitz geometries: from F theory, from polarised branes, and from a gravitating charged Fermi gas. We also identify general features of renormalisation group flow in Lifshitz theories, such as the appearance of relevant charge-charge interactions when z geq 2. We outline a program to extend this model building approach to other anomalous observables of interest such as the Hall conductivity.

The quantum Hall effect, topological insulators and quantum capacitance are usually treated as distinct topics, yet they share a common thread. Bulk topology determines a protected boundary state, and quantum capacitance is one of the few electrostatic methods able to detect the density of states. This paper examines that connection. The integer quantum Hall effect showed that quantised boundary transport has a topological origin given by the Chern number, later extended to zero field in Z2 topological insulators with helical edge and Dirac surface states. Quantum capacitance, developed for two-dimensional electron gases, has since become a key technique for mapping the Landau level density of states underlying the quantum Hall effect and the linear Dirac density of states of topological surface states. This picture is complicated by self-consistent screening theory, which shows that the quantum Hall bulk splits into compressible and incompressible regions that shift with field. Local quantum capacitance measurements confirm that the bulk is not uniformly insulating across a quantised plateau, even though the plateau stays quantised. The paper argues that quantum capacitance is not a secondary feature of these phenomena but one of the clearest windows into the boundary density of states that topology imposes, and that it reveals the local, field-dependent nature of the insulating bulk assumption underlying the analogy between the quantum Hall effect and topological insulators.

In 2021 Nature Physics published a paper by Vaitiekenas, Liu, Krogstrup and Marcus titled "Zero-bias peaks at zero magnetic field in ferromagnetic hybrid nanowires". The paper reports low temperature transport measurements on semiconductor InAs nanowires with two partly overlapping shells -- a shell of EuS, a magnetic insulator, and a shell of Al, a metal that becomes superconducting at temperatures below 1.2K. The paper claims that (1) the data are consistent with induced topological superconductivity and Majorana zero modes (MZMs), and (2) that this is facilitated by the breaking of the time reversal symmetry through a direct magnetic interaction with the EuS shell. In this Matters Arising, we present an alternative explanation which is based on trivial effects that are likely to appear in the reported geometry. Specifically, first, we find that data the authors present in support of the topological superconductivity claim can originate from unintended quantum dots in their devices, a widely known likely explanation that is not being discussed in the paper. Second, our analysis of the setup, supported by our numerical micromagnetic simulations, shows similar effects could be obtained due to stray magnetic fields from the region of the EuS shell damaged during Al etching. This basic picture should come before the exotic interpretation in terms of magnetic exchange interaction with a ferromagnetic insulator.

Motivated by recent observations of symmtry broken phases in lightly-doped multilayer graphene, we investigate magnetic phase transitions in a generalized electron gas model with four-component electron spin. This model simplifies the problem with a parabolic dispersion band, abstracting away the details of the graphene band structure to focus solely on the effects of the Coulomb interaction. We report four findings: 1) In the Hartree-Fock approximation, we observe that the paramagnetic state undergoes a sequence of density-driven, first-order phase transitions, progressively depopulating electrons from each spin component until achieving complete polarization within a very narrow density window where 1.2<r_s<2 (r_s being the electron gas parameter). 2) Further incorporating the correlation energy via the Bohm-Pines random-phase approximation shows that the cascade of transitions obtained within Hartree-Fock approximation is replaced by a single ferromagnetic phase transition at r_s = 6.12. 3) The disappearance of cascade is due to the correlation energy difference between the four-component paramagnetic state and symmetry-broken phases, which is nearly an order of magnitude more negative than the corresponding Hartree-Fock energy difference for 1.2 < r_s < 2. 4) The transition from the paramagnetic state to the fully polarized state at r_s=6.12 is governed by the balance between exchange and correlation energies, a competition that cannot be captured by mean-field approximations to models featuring effective (density-dependent) delta-function interactions, such as the Stoner model. We use the insights from our model to comment on the phase diagram of multilayer graphene electron gas.

We have investigated the effects of strain on two-dimensional square lattices and examined the methods for inducing pseudo-magnetic fields. In both the columnar and staggered pi-flux square lattices, we have found that strain only modulates Fermi velocities rather than inducing pseudo-magnetic fields. However, spatially non-uniform on-site potentials (anisotropic hoppings) can create pseudo-magnetic fields in columnar (staggered) pi-flux square lattices. On the other hand, we demonstrate that strain does induce pseudo-magnetic fields in staggered zero-flux square lattices. By breaking a quarter of the bonds, we clarify that a staggered zero-flux square lattice is topologically equivalent to a honeycomb lattice and displays pseudo-vector potentials and pseudo-Landau levels at the Dirac points.

The discovery of novel materials is critical for global energy and quantum technology transitions. While deep learning has fundamentally reshaped this landscape, existing predictive or generative models typically operate in isolation, lacking the autonomous orchestration required to execute the full discovery process. Here we present ElementsClaw, an agentic framework for materials discovery that synergizes Large Atomic Models (LAMs) with Large Language Models (LLMs). In response to varied human queries, ElementsClaw orchestrates a suite of LAM tools finetuned from our proposed 1-billion-parameter model Elements for atomic-scale numerical computation, while leveraging LLMs for high-level semantic reasoning. This shift moves AI-driven materials science from isolated processes toward integrated and human interactive discovery. Applied to superconductors, ElementsClaw screens 2.4 million crystals in just 28 GPU hours to identify 68,000 high-confidence candidates (The complete dataset of screened superconductors is available at https://developer.damo-academy.com/material), expanding known superconducting space by orders of magnitude compared to datasets curated over decades. Critically, ElementsClaw achieves a high success rate in identifying superconductors hidden in literature and discovers four novel experimentally verified superconductors, exemplified by Zr3ScRe8 with a transition temperature of 6.8 K and HfZrRe4 at 6.7 K. Together, our results establish a knowledge integrated, autonomously orchestrated, and experimentally grounded paradigm for materials discovery.

Subwavelength atomic lattices have emerged as a promising platform for quantum applications, leveraging collective superradiant and subradiant effects to enhance light-matter interactions. Integrating atomic lattices into nanostructures is at the front of effort toward any application with atomic lattices, but is still a challenging theoretical task, as the dipole interactions are hard to model in arbitrary dielectric environment. Here, we develop a formalism that allows the embedding of emitters to a wide class of thin curved waveguides, by greatly simplifying the wave equation and consequentially the dipole interactions. We demonstrate the formalism for locally constant positive curved surfaces, where we derive a new surface Green function that allows exact computation of the collective superradiant and subradiant states. We also show how the curvature and the thickness of the waveguides affects the collective states through an effective surface wavelength.

We investigate the signatures of Fermi liquid formation in the N=4 super Yang-Mills theory coupled to fundamental hypermultiplet at nonvanishing chemical potential for the global U(1) vector symmetry. At strong 't Hooft coupling the system can be analyzed in terms of the D7 brane dynamics in AdS_5 x S^5 background. The phases with vanishing and finite charge density are separated at zero temperature by a quantum phase transition. In case of vanishing hypermultiplet mass, Karch, Son and Starinets discovered a gapless excitation whose speed equals the speed of sound. We find that this zero sound mode persists to all values of the hypermultiplet mass, and its speed vanishes at the point of phase transition. The value of critical exponent and the ratio of the velocities of zero and first sounds are consistent with the predictions of Landau Fermi liquid theory at strong coupling.

The interstellar medium (ISM) is all but empty. To date, more than 300 molecules have already been discovered. Because of the extremely low temperature, the gas-phase chemistry is dominated by barrierless exothermic reactions of radicals and ions. However, several abundant molecules and organic molecules cannot be produced efficiently by gas-phase reactions. To explain the existence of such molecules in the ISM, gas-surface interactions between small molecules and dust particles covered with amorphous solid water (ASW) mantles must be considered. In general, surface processes such as adsorption, diffusion, desorption, and chemical reactions can be linked to the binding energy of molecules to the surface. Hence, a lot of studies have been performed to identify the binding energies of interstellar molecules on ASW surfaces. Cosmic radiation and free electrons may induce a negative charge on the dust particles, and the binding energies may be affected by this charge. In this study, we calculate the binding energies of CO, CH4, and NH3, on neutral and charged ASW surfaces using DFT calculations. Our results indicate that CO can interact with the surface charge, increasing its binding energy. In contrast, the binding energy of CH4 remains unchanged in the presence of surface charge, and that of NH3 typically decreases.

We consider the D4-D8-D8 brane system which serves as ultraviolet completion of the Nambu-Jona-Lasinio model, where the only degrees of freedom carrying baryon charge are fermions. By turning on chemical potential for this charge one may expect the formation of the Fermi liquid ground state. At strong coupling we use the dual holographic description to investigate the responses of the system to small perturbations. In the chirally symmetric phase we find that the density dependent part of the heat capacity vanishes linearly with temperature. We also observe a zero sound excitation in the collisionless regime, whose speed is equal to that of normal sound in the hydrodynamic regime. Both the linear dependence of the heat capacity and the existence of zero sound are properties of the Fermi liquid ground state. We also compute the two-point function of the currents at vanishing frequency but do not find any singularities at finite values of the momentum.

Vacancies are prevalent and versatile in solid-state physics and materials science. The role of vacancies in strongly correlated materials, however, remains uncultivated until now. Here, we report the discovery of an unprecedented vacancy state forming an extended buckled-honeycomb-vacancy (BHV) ordering in Ir_{16}Sb_{18}. Superconductivity emerges by suppressing the BHV ordering through squeezing of extra Ir atoms into the vacancies or isovalent Rh substitution. The phase diagram on vacancy ordering reveals the superconductivity competes with the BHV ordering. Further theoretical calculations suggest that this ordering originates from a synergistic effect of the vacancy formation energy and Fermi surface nesting with a wave vector of (1/3, 1/3, 0). The buckled structure breaks the crystal inversion symmetry and can mostly suppress the density of states near the Fermi level. The peculiarities of BHV ordering highlight the importance of "correlated vacancies" and may serve as a paradigm for exploring other non-trivial excitations and quantum criticality.

The elementary CuO2 plane sustaining cuprate high-temperature superconductivity occurs typically at the base of a periodic array of edge-sharing CuO5 pyramids. Virtual transitions of electrons between adjacent planar Cu and O atoms, occurring at a rate t/{hbar} and across the charge-transfer energy gap E, generate 'superexchange' spin-spin interactions of energy Japprox4t^4/E^3 in an antiferromagnetic correlated-insulator state. However, Hole doping the CuO2 plane converts this into a very high temperature superconducting state whose electron-pairing is exceptional. A leading proposal for the mechanism of this intense electron-pairing is that, while hole doping destroys magnetic order it preserves pair-forming superexchange interactions governed by the charge-transfer energy scale E. To explore this hypothesis directly at atomic-scale, we combine single-electron and electron-pair (Josephson) scanning tunneling microscopy to visualize the interplay of E and the electron-pair density nP in {Bi_2Sr_2CaCu_2O_{8+x}}. The responses of both E and nP to alterations in the distance {\delta} between planar Cu and apical O atoms are then determined. These data reveal the empirical crux of strongly correlated superconductivity in CuO2, the response of the electron-pair condensate to varying the charge transfer energy. Concurrence of predictions from strong-correlation theory for hole-doped charge-transfer insulators with these observations, indicates that charge-transfer superexchange is the electron-pairing mechanism of superconductive {Bi_2Sr_2CaCu_2O_{8+x}}.

The optical properties of the superconducting K_{0.8}Fe_{1.7}(Se_{0.73}S_{0.27})_2 single crystals with a critical temperature T_capprox 26 K have been measured in the {\it ab} plane in a wide frequency range using both infrared Fourier-transform spectroscopy and spectroscopic ellipsometry at temperatures of 4--300 K. The normal-state reflectance of K_{0.8}Fe_{1.7}(Se_{0.73}S_{0.27})_2 is analyzed using a Drude-Lorentz model with one Drude component. The temperature dependences of the plasma frequency, optical conductivity, scattering rate, and dc resistivity of the Drude contribution in the normal state are presented. In the superconducting state, we observe a signature of the superconducting gap opening at 2Δ(5~K) = 11.8~meV. An abrupt decrease in the low-frequency dielectric permittivity varepsilon _1(ω) at T < T_c also evidences the formation of the superconducting condensate. The superconducting plasma frequency ω_{pl,s} = (213pm 5)~cm^{-1} and the magnetic penetration depth λ=(7.5pm 0.2)~μm at T=5~K are determined.

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the minimum binding energy - the adsorption energy - for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration, within a 0.1 eV threshold, 86.33% of the time, while achieving a 1331x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 85,658 unique configurations.

We investigate whether the geometry of a curved conductor--dielectric interface can modify the effective mass and propagation of scalar surface plasmons (SSPs). In the hydrodynamic limit, we describe SSPs as density perturbations in a semiclassical jellium electron gas. Using a thin--layer dimensional reduction procedure, we derive a massive Klein--Gordon equation for SSPs on the curved interface with a geometric potential. We find that under specific conditions, the geometric potential allows SSP propagation with a vanishing effective mass. We then apply the formalism to a well known analogue black hole configuration, determining the corresponding quasinormal mode frequencies. Our results show that interface curvature provides a geometric handle on plasmon propagation and localization, suggesting new possibilities for plasmon transport and analogue gravity experiments with surface plasmons.

We study linear perturbations of the Maldacena-Milekhin-Popov (MMP) wormhole in the parity sector that pairs axial metric perturbations with polar gauge perturbations. It contains the axial gravitational mode and the electric field along the magnetic field lines. The lowest Landau level (LLL) of the charged fermions responds through its charge. The gauge components a_τ, a_ρ form a two-dimensional gauge field on the worldsheet of each field line, and the fermions respond with the exact Schwinger current. Lifted over the sphere, it gives the electric field the MMP screening mass m_S^2=αq^2, which is not small and survives in the mouth. In the throat the perturbation tilts the worldsheets, and the Casimir stress tensor acquires mixed components. Force balance then requires a current across the field lines, and charge conservation fixes an accompanying polarisation current, the counterpart of the Hall current of the polar sector. These currents close the Bianchi identities at first order in the fermionic backreaction α. The system reduces to three coupled master equations, given in closed form and matched to the fermion-free mouth. Consistency alone does not select the fermionic constitutive relation, but locality, covariance and the index theorem do. At α=0 the throat reduces to Poschl-Teller problems with masses l(l-1) and (l+1)(l+2) at m_S^2=0. At finite m_S^2 one mode is screened, one tends to the mass l^2+l+2, and one neutral charge-density wave stays exactly massless. The O(α) shifts of the massive normal frequencies are real and negative. The two parity sectors are isospectral only without fermions. The neutral channel sees an attractive region in each mouth, and a numerical solution coupled to the gravitational channel in the exact mouth potential finds no bound state. The sector has no growing mode for lge2 at this order.

Characteristic classes, which are abstract topological invariants associated with vector bundles, have become an important notion in modern physics with surprising real-world consequences. As a representative example, the incredible properties of topological insulators, which are insulators in their bulk but conductors on their surface, can be completely characterized by a specific characteristic class associated with their electronic band structure, the first Chern class. Given their importance to next generation computing and the computational challenge of calculating them using first-principles approaches, there is a need to develop machine learning approaches to predict the characteristic classes associated with a material system. To aid in this program we introduce the {Haldane bundle dataset}, which consists of synthetically generated complex line bundles on the 2-torus. We envision this dataset, which is not as challenging as noisy and sparsely measured real-world datasets but (as we show) still difficult for off-the-shelf architectures, to be a testing ground for architectures that incorporate the rich topological and geometric priors underlying characteristic classes.

We investigate the stability of superconducting strings as bound states of strings and fermion zero modes at both the classical and quantum levels. The dynamics of these superconducting strings can result in a stable configuration, known as a vorton. We mainly focus on global strings, but the majority of the discussion can be applied to local strings. Using lattice simulations, we study the classical dynamics of superconducting strings and confirm that they relax to the vorton configuration through Nambu-Goldstone boson radiation, with no evidence of over-shooting that would destabilize the vorton. We explore the tunneling of fermion zero modes out of the strings. Both our classical analysis and quantum calculations yield consistent results: the maximum energy of the zero mode significantly exceeds the fermion mass, in contrast to previous literature. Additionally, we introduce a world-sheet formalism to evaluate the decay rate of zero modes into other particles, which constitute the dominant decay channel. We also identify additional processes that trigger zero-mode decay due to non-adiabatic changes of the string configuration. In these decay processes, the rates are suppressed by the curvature of string loops, with exponential suppression for large masses of the final states. We further study the scattering with light charged particles surrounding the string core produced by the zero-mode current and find that a wide zero-mode wavefunction can enhance vorton stability.

Mott insulators with large and active (or multiflavor) local Hilbert spaces widely occur in quantum materials and ultracold atomic systems, and are dubbed "multiflavor Mott insulators". For these multiflavored Mott insulating materials, the spin-only description with the quadratic spin interactions is often insufficient to capture the major physical processes. In the situation with active orbitals, the Kugel-Khomskii superexchange model was then proposed. We briefly review this historical model and discuss the modern developments beyond the original spin-orbital context. These include and are not restricted to the 4d/5d transition metal compounds with the spin-orbit-entangled J=3/2 quadruplets, the rare-earth magnets with two weakly-separated crystal field doublets, breathing magnets and/or the cluster and molecular magnets, et al. We explain the microscopic origin of the emergent Kugel-Khomskii physics in each realization with some emphasis on the J=3/2 quadruplets, and refer the candidate multiflavor Mott insulators as "J=3/2 Mott insulators". For the ultracold atoms, we review the multiflavor Mott insulator realization with the ultracold alkaline and alkaline-earth atoms on the optical lattices. Despite a large local Hilbert space from the atomic hyperfine spin states, the system could naturally realize a large symmetry group such as the Sp(N) and SU(N) symmetries. These ultracold atomic systems lie in the large-N regime of these symmetry groups and are characterized by strong quantum fluctuations. The Kugel-Khomskii physics and the exotic quantum ground states with the "baryon-like" physics can appear in various limits. We conclude with our vision and outlook on this subject.

Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact optical, electronic, and magnetic characteristics through interactions between phonons and other quasiparticles and fields. In this study, we develop an automated first-principles workflow to calculate anharmonic phonon properties and build a comprehensive database encompassing more than 6,000 inorganic compounds. Utilizing this dataset, we train a graph neural network model to predict thermal conductivity values and spectra from structural parameters, demonstrating a scaling law in which prediction accuracy improves with increasing training data size. High-throughput screening with the model enables the identification of materials exhibiting extreme thermal conductivities -- both high and low. The resulting database offers valuable insights into the anharmonic behavior of phonons, thereby accelerating the design and development of advanced functional materials.

Spintronics aims to utilize the spin degree of freedom for information storage and computing applications. One major issue is the generation and detection of spins via spin and charge conversion. Quantum materials have recently exhibited many unique spin-dependent properties, which can be used as promising material candidates for efficient spin and charge conversion. Here, we review recent findings concerning spin and charge conversion in quantum materials, including Rashba interfaces, topological insulators, two-dimensional materials, superconductors, and non-collinear antiferromagnets. Important progress in using quantum materials for spin and charge conversion could pave the way for developing future spintronics devices.

The intricate relationship between electrons and the crystal lattice is a linchpin in condensed matter, traditionally described by the Fr\"ohlich model encompassing the lowest-order lattice-electron coupling. Recently developed quantum acoustics, emphasizing the wave nature of lattice vibrations, has enabled the exploration of previously uncharted territories of electron-lattice interaction not accessible with conventional tools such as perturbation theory. In this context, our agenda here is two-fold. First, we showcase the application of machine learning methods to categorize various interaction regimes within the subtle interplay of electrons and the dynamical lattice landscape. Second, we shed light on a nebulous region of electron dynamics identified by the machine learning approach and then attribute it to transient localization, where strong lattice vibrations result in a momentary Anderson prison for electronic wavepackets, which are later released by the evolution of the lattice. Overall, our research illuminates the spectrum of dynamics within the Fr\"ohlich model, such as transient localization, which has been suggested as a pivotal factor contributing to the mysteries surrounding strange metals. Furthermore, this paves the way for utilizing time-dependent perspectives in machine learning techniques for designing materials with tailored electron-lattice properties.

There is extensive current interest about electronic topology in correlated settings. In strongly correlated systems, contours of Green's function zeros may develop in frequency-momentum space, and their role in correlated topology has increasingly been recognized. However, whether and how the zeros contribute to electronic properties is a matter of uncertainty. Here we address the issue in an exactly solvable model for Mott insulator. We show that the Green's function zeros contribute to several physically measurable correlation functions, in a way that does not run into inconsistencies. In particular, the physical properties remain robust to chemical potential variations up to the Mott gap as it should be based on general considerations. Our work sets the stage for further understandings on the rich interplay among topology, symmetry and strong correlations.

Correlated electron systems are among the centerpieces of modern condensed matter sciences, where many interesting physical phenomena, such as metal-insulator transition and high-Tc superconductivity appear. Recent efforts have been focused on electrostatic doping of such materials to probe the underlying physics without introducing disorder as well as to build field-effect transistors that may complement conventional semiconductor metal-oxide-semiconductor field effect transistor (MOSFET) technology. This review focuses on metal-insulator transition mechanisms in correlated electron materials and three-terminal field effect devices utilizing such correlated oxides as the channel layer. We first describe how electron-disorder interaction, electron-phonon interaction and/or electron correlation in solids could modify the electronic properties of materials and lead to metal-insulator transitions. Then we analyze experimental efforts toward utilizing these transitions in field effect transistors and their underlying principles. It is pointed out that correlated electron systems show promise among these various materials displaying phase transitions for logic technologies. Furthermore, novel phenomena emerging from electronic correlation could enable new functionalities in field effect devices. We then briefly review unconventional electrostatic gating techniques, such as ionic liquid gating and ferroelectric gating, which enables ultra large carrier accumulation density in the correlated materials which could in turn lead to phase transitions. The review concludes with a brief discussion on the prospects and suggestions for future research directions in correlated oxide electronics for information processing.

Earlier, in the CINT program at Los Alamos National Laboratory, we focused ultrafast mode-locked lasers on the tip-sample junction of a scanning tunneling microscope to generate currents at hundreds of harmonics of the laser pulse repetition frequency. Each harmonic has a signal-to-noise ratio of 20 dB with a 10-dB linewidth of only 3 Hz. Now we model closed quantum nanocircuits with rectangular, triangular, or delta-function barrier, shunted by a beryllium filament for quasi-coherent electron transport over mean-free paths as great as 68 nm. The time-independent Schrödinger equation is solved with the boundary conditions that the wavefunction and its derivative are continuous at both connections. These four boundary conditions are used to form a four-by-four complex matrix equation with only zeros in the right-hand column vector which is required to have a non-trivial solution with each of the closed nanocircuits. Each model has four parameters: (1) the barrier length, (2) the height and shape of the barrier, (3) the length of the pre-barrier, and (4) the electron energy. Any three of these may be specified and then the fourth is varied to bring the determinant to zero to find the solutions on lines or surfaces in the space defined by the four parameters. First, we use a simplistic model having a rectangular barrier. The second model has a triangular barrier as a first approximation to field emission, and we are considering applying this approach for a self-contained nanoscale extension of our earlier effort to generate the harmonics at Los Alamos. The third model has a delta-function barrier, and the fourth model is an extension of the first one where the width of the rectangular barrier is varied inversely with its height.

Naturally occurring background radiation is a source of correlated decoherence events in superconducting qubits that will challenge error-correction schemes. To characterize the radiation environment in an unshielded laboratory, we performed broadband, spectroscopic measurements of background events in silicon substrates located inside a millikelvin refrigerator, an environment representative of superconducting qubit systems. We measured the background spectra in silicon substrates of two thicknesses, 0.5 mm and 1.5 mm, and obtained the average event rate and the integrated power deposition. In a 25 mm^2 area and the thinner substrate, these values are 0.023 events per second and 4.9 keV/s, counting events that deposit at least 40 keV. We find the background spectrum to be nearly featureless. Its intensity decreases by a factor of 40,000 between 100 keV and 3 MeV for silicon substrates 0.5 mm thick. We find the cryogenic measurements to be in good agreement with predictions based on measurements of the terrestrial gamma-ray flux, published models of cosmic-ray fluxes, a crude model of the cryostat, and radiation-transport simulations. No free parameters are required to predict the background spectra in the silicon substrates. The good agreement between measurements and predictions allow assessment of the relative contributions of terrestrial and cosmic background sources and their dependence on substrate thickness. Our spectroscopic measurements are performed with superconducting microresonators that transduce deposited energy to a readily detectable electrical signal. We find that gamma-ray emissions from radioisotopes are responsible for the majority of events depositing E<1.5 MeV, while nucleons among the cosmic-ray secondary particles cause most events that deposit more energy. These results suggest several paths to reducing the impact of background radiation on quantum circuits.

Dirac and Weyl materials refer to a class of solid materials which host low-energy quasiparticle excitations that can be described by the Dirac and Weyl equations in relativistic quantum mechanics. Starting with the advent of graphene as the first prominent example, these materials have been attracting tremendous interest owing to their novel fundamental properties as well as the great potential for applications. Here we introduce the basic concepts and notions related to Dirac and Weyl materials and briefly review some recent works in this field, particularly on the conceptual development and the possible spintronics/pseudospintronics applications.

Coupling together distinct correlated and topologically non-trivial electronic phases of matter can potentially induce novel electronic orders and phase transitions among them. Transition metal dichalcogenide compounds serve as a bedrock for exploration of such hybrid systems. They host a variety of exotic electronic phases and their Van der Waals nature enables to admix them, either by exfoliation and stacking or by stoichiometric growth, and thereby induce novel correlated complexes. Here we investigate the compound 4Hb-TaS_2 that interleaves the Mott-insulating state of 1T-TaS_2 and the putative spin liquid it hosts together with the metallic state of 2H-TaS_2 and the low temperature superconducting phase it harbors. We reveal a thermodynamic phase diagram that hosts a first order quantum phase transition between a correlated Kondo cluster state and a flat band state in which the Kondo cluster becomes depleted. We demonstrate that this intrinsic transition can be induced by an electric field and temperature as well as by manipulation of the interlayer coupling with the probe tip, hence allowing to reversibly toggle between the Kondo cluster and the flat band states. The phase transition is manifested by a discontinuous change of the complete electronic spectrum accompanied by hysteresis and low frequency noise. We find that the shape of the transition line in the phase diagram is determined by the local compressibility and the entropy of the two electronic states. Our findings set such heterogeneous structures as an exciting platform for systematic investigation and manipulation of Mott-metal transitions and strongly correlated phases and quantum phase transitions therein.

Exploratory synthesis efforts for iron-based superconductors (FeSC) have been driven by hopes of improving superconducting critical temperatures (TCs), providing high-quality samples for in-depth studies of intrinsic properties, and exploring potential superconductivity in similar families of materials. This manuscript summarizes the synthesis routes that are used for producing FeSC and their undoped parents, in single crystal and polycrystalline forms. A few of the materials challenges are summarized.

The presence of point defects such as vacancies plays an important role in material design. Here, we demonstrate that a graph neural network (GNN) model trained only on perfect materials can also be used to predict vacancy formation energies (E_{vac}) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations with reasonable accuracy and show the potential that GNNs are able to capture a functional form for energy predictions. To test this strategy, we developed a DFT dataset of 508 E_{vac} consisting of 3D elemental solids, alloys, oxides, nitrides, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192494 E_{vac} for 55723 materials in the JARVIS-DFT database.

We have systematically investigated the grain boundary (GB) angle dependence of transport properties for NdFeAs(O,F) fabricated on [001]-tilt symmetric MgO bicrystal substrates. In our previous study, NdFeAs(O,F) bicrystal films showed a weak-link behaviour even at a GB angle of 6°. However, this was caused by an extrinsic effect originating from the damage to both NdFeAs(O,F) and MgO substrate by excess F-diffusion along the grain boundary. To investigate the intrinsic nature of grain boundaries, we minimized the damage to NdFeAs(O,F) and MgO by reducing the deposition temperature of NdOF over-layer needed for F-doping. The resultant NdFeAs(O,F) bicrystal films have a critical angle of 8.5°, above which Jc starts to decrease exponentially. This critical angle is almost the same as those of other Fe-based superconductors.

Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-structure methods. Their use in production simulation codes, however, requires a well-defined mapping between the learned model and the host-code density representation. We formulate and implement a Skala-1.1 interface in CP2K through the external GauXC library. CP2K supplies the geometry, Gaussian basis, spin-resolved atomic-orbital density matrix, and communicator, while GauXC evaluates the XC energy, atomic-orbital potential matrix, and available nuclear derivatives. The interface accepts both all-electron and valence-only density matrices. The latter may arise from separable dual-space pseudopotentials or molecular effective-core potentials. Implementation errors are isolated from functional differences by comparing the Perdew--Burke--Ernzerhof (PBE) functional evaluated through GauXC with native CP2K PBE. The resulting interface gives consistent energies, forces validated against finite-difference total-energy checks, and force-based molecular-virial diagnostics for representative molecular cases. The dietGMTKN55 benchmark suite is evaluated with an all-electron Gaussian augmented plane-wave treatment for elements up to bromine and def2 effective-core potentials for the heavier elements. The resulting aggregate mean absolute deviation of 1.255 kcal/mol is within 0.020 kcal/mol of the corresponding Skala reference value of 1.235 kcal/mol. This work establishes a validated molecular implementation of Skala in CP2K through GauXC.

We evaluate electromagnetic-response observables in a half-filled Chern band, across a topological phase transition between a composite Fermi liquid (CFL) and a Fermi liquid (FL) phase. While a sharp gapped plasma mode exists deep in the CFL phase, we demonstrate that it is damped near the proposed continuous phase transition between CFL and FL. This plasmon-damping phenomenon originates from emergent gauge fields and a Dirac-fermion-like spectrum. Similar features also occur in other continuous deconfined topological phase transitions, such as the Laughlin to superfluid transition in a bosonic system. In particular, this damping behavior extends over a finite range across the phase boundary, and, hence, we expect it to persist even when the transition is weakly first-order. Furthermore, we analyze the behavior of the Drude weight, the wavevector-dependent conductivity, and the chiral mirror effect across these topological phase transitions.

The emergence of two-dimensional (2D) materials has attracted a great deal of attention due to their fascinating physical properties and potential applications for future nanoelectronic devices. Since the first isolation of graphene, a Dirac material, a large family of new functional 2D materials have been discovered and characterized, including insulating 2D boron nitride, semiconducting 2D transition metal dichalcogenides and black phosphorus, and superconducting 2D bismuth strontium calcium copper oxide, molybdenum disulphide and niobium selenide, etc. Here, we report the identification of ferromagnetic thin flakes of Cr2Ge2Te6 (CGT) with thickness down to a few nanometers, which provides a very important piece to the van der Waals structures consisting of various 2D materials. We further demonstrate the giant modulation of the channel resistance of 2D CGT devices via electric field effect. Our results illustrate the gate voltage tunability of 2D CGT and the potential of CGT, a ferromagnetic 2D material, as a new functional quantum material for applications in future nanoelectronics and spintronics.

The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally activated events within the harmonic approximation of transition state theory. When combined directly with electronic structure calculations, the number of energy and atomic force evaluations needed for convergence is a primary issue. Here, we describe an efficient implementation of Gaussian process regression (GPR) acceleration of the minimum mode following method where a dimer is used to estimate the lowest eigenmode of the Hessian. A surrogate energy surface is constructed and updated after each electronic structure calculation. The method is applied to a test set of 500 molecular reactions previously generated by Hermez and coworkers [J. Chem. Theory Comput. 18, 6974 (2022)]. An order of magnitude reduction in the number of electronic structure calculations needed to reach the saddle point configurations is obtained by using the GPR compared to the dimer method. Despite the wide range in stiffness of the molecular degrees of freedom, the calculations are carried out using Cartesian coordinates and are found to require similar number of electronic structure calculations as an elaborate internal coordinate method implemented in the Sella software package. The present implementation of the GPR surrogate model in C++ is efficient enough for the wall time of the saddle point searches to be reduced in 3 out of 4 cases even though the calculations are carried out at a low Hartree-Fock level.

Machine-learned interatomic potentials trained across the periodic table have made atomistic simulation broadly accessible, and specializing them to a single compound class is widely expected to improve accuracy. Yet examples remain scarce, and fewer still surpass universal models in speed or reach a higher level of electronic-structure theory. Here we present a potential that is universal within the class of water-free solid-state hydrogen-bond network mediated proton conductors rather than across chemistry and a database of 4.4 million first-principles configurations spanning 55 materials. It surpasses leading general-purpose potentials across this domain, recovering measured activation energies and the ordering of anion rotational dynamics that those models miss; agreement on static structure does not imply agreement on transport. Accuracy falls for compositions far from the training set but stays competitive for close structural relatives, and a higher level of electronic-structure theory is reached with a few hundred additional configurations per material. We further introduce a compact variant carrying a fifth of the parameters, faster still and yet more accurate than every general-purpose model tested. It sustains more than a quarter of a million atoms on a single graphics processor, placing grain boundaries and the transition into the highly conducting phase within reach, and making a quantum treatment of the protons affordable. Reference accuracy and accessible system size thus become largely independent, offering a template for other compound classes.

Atomic layer deposition (ALD) is widely studied for numerous applications and is commercially employed in the semiconductor industry, where planar substrates are the norm. However, the inherent ALD feature of coating virtually any surface geometry with atomistic thickness control is equally attractive for coating particulate materials (supports). In this review, we provide a comprehensive overview of the developments in this decades-old field of ALD on particulate materials, drawing on a bottom-up and quantitative analysis of 799 articles from this field. The obtained dataset is the basis for abstractions regarding reactor types (specifically for particles), coating materials, reactants, supports and processing conditions. Furthermore, the dataset enables direct access to specific processing conditions (for a given material, surface functionality, application etc.) and increases accessibility of the respective literature. We also review fundamental concepts of ALD on particles, and discuss the most common applications, i.e., catalysis (thermo-, electro-, photo-), batteries, luminescent phosphors and healthcare. Finally, we identify historical trends, and provide an outlook on prospective developments.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

It has been proposed that the superconducting transition temperature T_{c} of an unconventional superconductor with a large pairing scale but strong phase fluctuations can be enhanced by coupling it to a metal. However, the general efficacy of this approach across different parameter regimes remains an open question. Using the dynamical cluster approximation, we study this question in a system composed of an attractive Hubbard layer in the intermediate coupling regime, where the magnitude of the attractive Coulomb interaction |U| is slightly larger than the bandwidth W, hybridized with a noninteracting metallic layer. We find that while the superconducting transition becomes more mean-field-like with increasing interlayer hopping, the superconducting transition temperature T_{c} exhibits a nonmonotonic dependence on the strength of the hybridization t_{perp}. This behavior arises from a reduction of the effective pairing interaction in the correlated layer that out-competes the growth in the intrinsic pair-field susceptibility induced by the coupling to the metallic layer. We find that the largest T_{c} inferred here for the composite system is below the maximum value currently estimated for the isolated negative-U Hubbard model.

We investigate the interaction-induced resistivity of ultracold fermions in a three-dimensional optical lattice. In situ observations of transport dynamics enable the determination of real and imaginary resistivity. In the strongly interacting metallic regime, we observe a striking saturation of the current-dissipation rate towards a value that is independent of the interaction strength. This phenomenon is quantitatively captured by a dissipation model that uses a renormalized two-body scattering matrix. We further measure the temperature dependence of resistivity in the strongly interacting limit and discuss the predicted asymptotic high-temperature behavior. Our results provide a clear microscopic understanding of bounded resistivity of low-density metals, thus providing a useful benchmark for studies of strongly correlated atomic and electronic systems.

Hexagonal oxide perovskites, in contrast to the more familiar perovskites, allow for face-sharing of metal-oxygen octahedra or trigonal prisms within their structural frameworks. This results in dimers, trimers, tetramers, or longer fragments of chains of face-sharing octahedra in the crystal structures, and consequently in much shorter metal-metal distances and lower metal-oxygen-metal bond angles than are seen in the more familiar perovskites. The presence of the face-sharing octahedra can have a dramatic impact on magnetic properties of these compounds, and dimer-based materials, in particular, have been the subjects of many quantum-materials-directed studies in materials physics. Hexagonal oxide perovskites are of contemporary interest due to their potential for geometrical frustration of the ordering of magnetic moments or orbital occupancies at low temperatures, which is especially relevant to their significance as quantum materials. As such, several hexagonal oxide perovskites have been identified as potential candidates for hosting the quantum spin liquid state at low temperatures. In our view, hexagonal oxide perovskites are fertile ground for finding new quantum materials. This review briefly describes the solid state chemistry of many of these materials.

η pairing describes a staggered superconducting condensate whose order parameter changes sign between neighboring unit cells while maintaining a uniform magnitude. Nearly four decades after its theoretical proposal by C. N. Yang, a material platform for stabilizing η pairing has remained elusive. Here, we reveal that altermagnetism, despite being pair breaking for conventional BCS pairing, naturally favors η-like pairing in V_2Se_2O-family altermagnets. Their valley-contrasting spin structure gives rise to oppositely spin-polarized, symmetry-related valleys centered at X=(π,0) and Y=(0,π), which form spin-singlet pairing partners separated by the commensurate momentum mathbf Q=(π,π), thereby favoring an η-like condensate. Self-consistent calculations demonstrate that the resulting η-like state remains robust over broad variations of chemical potential, hopping parameters, and Fermi-surface topology. To detect this hidden staggered order, we propose a phase-sensitive Josephson measurement with a uniform superconductor, where destructive interference suppresses single-Cooper-pair tunneling while preserving two-Cooper-pair processes. This constitutes a charge-4e-like Josephson response despite a bulk condensate composed of charge-2e Cooper pairs, providing a direct phase-sensitive signature of the otherwise elusive η-like condensate in V_2Se_2O-family altermagnets.

We model the conservation of energy in the framework of the thin layer approximation for two types of interstellar medium (ISM). In particular, we analyse an ISM in the presence of self-gravity and a Gaussian ISM which produces an asymmetry in the advancing shell. The astrophysical targets to be simulated are the Fermi bubbles, the local bubble, and the W4 super-bubble. The theory of images is applied to a piriform curve, which allows deriving some analytical formulae for the observed intensity in the case of an optically thin medium.

Electron-electron (e-e) and electron-phonon (e-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine first-principles e-ph calculations with dynamical mean field theory (DMFT) as a step toward a unified description of e-e and e-ph interactions in correlated materials. We compute the e-ph self-energy using the DMFT electron Green's function, and combine it with the e-e self-energy from DMFT to obtain a Green's function including both interactions. This approach captures the renormalization of quasiparticle dispersion and spectral weight on equal footing. Using our method, we study the e-ph and e-e contributions to the resistivity and spectral functions in the correlated metal Sr_2RuO_4. In this material, our results show that e-e interactions dominate transport and spectral broadening in the temperature range we study (50-310~K), while e-ph interactions are relatively weak and account for only sim10\% of the experimental resistivity. We also compute effective scattering rates, and find that the e-e interactions result in scattering several times greater than the Planckian value k_BT, whereas e-ph interactions are associated with scattering rates lower than k_BT. Our work demonstrates a first-principles approach to combine electron dynamical correlations from DMFT with e-ph interactions in a consistent way, advancing quantitative studies of correlated materials.

The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Discovery of new catalysts is currently limited by the gap between what AI-accelerated computational models predict and what experimental studies produce. To make progress, large and diverse experimental datasets are needed that are reproducible and tested at industrially-relevant conditions. We address these needs by utilizing a comprehensive high-throughput characterization and experimental pipeline to create the Open Catalyst Experiments 2024 (OCX24) dataset. The dataset contains 572 samples synthesized using both wet and dry methods with X-ray fluorescence and X-ray diffraction characterization. We prepared 441 gas diffusion electrodes, including replicates, and evaluated them using zero-gap electrolysis for carbon dioxide reduction (CO_2RR) and hydrogen evolution reactions (HER) at current densities up to 300 mA/cm^2. To find correlations with experimental outcomes and to perform computational screens, DFT-verified adsorption energies for six adsorbates were calculated on sim20,000 inorganic materials requiring 685 million AI-accelerated relaxations. Remarkably from this large set of materials, a data driven Sabatier volcano independently identified Pt as being a top candidate for HER without having any experimental measurements on Pt or Pt-alloy samples. We anticipate the availability of experimental data generated specifically for AI training, such as OCX24, will significantly improve the utility of computational models in selecting materials for experimental screening.

One way to model the strange metal phase of certain materials is via a holographic description in terms of probe D-branes in a Lifshitz spacetime, characterised by a dynamical exponent z. The background geometry is dual to a strongly-interacting quantum critical theory while the probe D-branes are dual to a finite density of charge carriers that can exhibit the characteristic properties of strange metals. We compute holographically the low-frequency and low-momentum form of the charge density and current retarded Green's functions in these systems for massless charge carriers. The results reveal a quasi-particle excitation when z<2, which in analogy with Landau Fermi liquids we call zero sound. The real part of the dispersion relation depends on momentum k linearly, while the imaginary part goes as k^2/z. When z is greater than or equal to 2 the zero sound is not a well-defined quasi-particle. We also compute the frequency-dependent conductivity in arbitrary spacetime dimensions. Using that as a measure of the charge current spectral function, we find that the zero sound appears only when the spectral function consists of a single delta function at zero frequency.

Quantum liquids are characterized by the distinctive properties such as the low temperature behavior of heat capacity and the spectrum of low-energy quasiparticle excitations. In particular, at low temperature, Fermi liquids exhibit the zero sound, predicted by L. D. Landau in 1957 and subsequently observed in liquid He-3. In this paper, we ask a question whether such a characteristic behavior is present in theories with holographically dual description. We consider a class of gauge theories with fundamental matter fields whose holographic dual in the appropriate limit is given in terms of the Dirac-Born-Infeld action in AdS_{p+1} space. An example of such a system is the N=4 SU(N_c) supersymmetric Yang-Mills theory with N_f massless N=2 hypermultiplets at strong coupling, finite baryon number density, and low temperature. We find that these systems exhibit a zero sound mode despite having a non-Fermi liquid type behavior of the specific heat. These properties suggest that holography identifies a new type of quantum liquids.

EXAFS studies at the As K edge as a function of temperature have been carried out in SmFeAsO_{1-x}F_x (x = 0 and 0.2) compounds to understand the role of local structural distortions superconductivity observed in F doped compound. A significant correlation between thermal variation of local structural parameters like anion height and superconducting onset is found in the fluorinated compound. Such a variation in anion height is absent in non-superconducting compound. Increase in Fe-As bond distance just below superconducting onset temperature indicates a similarity in distortions observed in high T_C cuprates and these Fe based superconductors.

We describe the first-principles design and subsequent synthesis of a new material with the specific functionalities required for a solid-state-based search for the permanent electric dipole moment of the electron. We show computationally that perovskite-structure europium barium titanate should exhibit the required large and pressure-dependent ferroelectric polarization, local magnetic moments, and absence of magnetic ordering even at liquid helium temperature. Subsequent synthesis and characterization of Eu_{0.5}Ba_{0.5}TiO_3 ceramics confirm the predicted desirable properties.

Experiments in recent years on high T_c superconductors find a puzzling nodal scale-covariant self-energy with an exponent varying continuously with doping. We propose a mechanism: nonlocality induced by poorly screened effective repulsions V_α(r) sim 1/r^α, where a continuously doping-dependent exponent 1 le αle 3 naturally interpolates between the Mott insulating and Fermi liquid limits. We develop a phenomenology of hydrodynamic screening, finding a scale-covariant quasiparticle decay rate Γ(ω,T) propto T^γ Φ(ω/T) in energy ω and temperature T, with γ= 2-1α for nonlocal 1 < α< 2. Our results naturally capture the optimally doped to overdoped regimes, whereas the underdoped regime is qualitatively distinct. In our theory, spectroscopy-fitted exponents directly probe the charged fluid's effective spatial nonlocality. Nonlocality shows that quantum criticality is not necessary to explain scale-covariant phenomena.

The presence of strong electron clouds in the quadrupole magnetic field regions of the Large Hadron Collider (LHC) leads to considerable heating that poses challenges for the cryogenic cooling system, and under certain conditions to proton beam quality deterioration. Research is being conducted on laser-treated inner beam screen surfaces for the upgraded High-Luminosity LHC to mitigate this issue. Laser-induced surface structuring, a technique that effectively roughens surfaces, has been shown to reduce secondary electron emission; an essential factor in controlling electron cloud formation. Conversely, the resulting surface roughening also alters the material's surface impedance, potentially impacting beam stability and increasing beam-induced resistive wall heating. Different laser treatment patterns have been applied to LHC beam screens to estimate this potential impact and assessed for their microwave responses.

We provide a theoretical framework to analyze the properties of frontal collisions of two growing interfaces considering different short range interactions between them. Due to their roughness, the collision events spread in time and form rough domain boundaries, which defines collision interfaces in time and space. We show that statistical properties of such interfaces depend on the kinetics of the growing interfaces before collision, but are independent of the details of their interaction and of their fluctuations during the collision. Those properties exhibit dynamic scaling with exponents related to the growth kinetics, but their distributions may be non-universal. These results are supported by simulations of lattice models with irreversible dynamics and local interactions. Relations to first passage processes are discussed and a possible application to grain boundary formation in two-dimensional materials is suggested.

Consider a topological surface Σ. We introduce the spectrum of a representation from the fundamental group of Σ to SL(2,R), which is a subset of projective measured lamination on the surface, which captures the directions along which the representation fails to be Fuchsian, and which characterizes the action of the mapping class group on this representation. In the case of the once-punctured torus, we show that the spectrum of a generic representation is a Cantor set, and that it completely describes the dynamics of the familly of locally constant cocycles above interval exchange transformations associated to the representation.

We review the appearance of the Planckian time τ_Pl = hbar/(k_B T) in both conventional and unconventional metals. We give a pedagogical discussion of the various different timescales (quasiparticle, transport, many-body) that characterize metals, emphasizing conditions under which these times are the same or different. Throughout, we have attempted to clear up aspects of the problem that had been confusing us, in the hope that this helps the reader as well. We discuss the possibility of a Planckian bound on dissipation from both a quasiparticle and a many-body perspective. Planckian quasiparticles can arise naturally from a combination of inelastic scattering and mass renormalization. Many-body dynamics, on the other hand, is constrained by the basic time- and length- scales of local thermalization.

The development of selective high precision chemical functionalization strategies for device fabrication, in conjunction with associated techniques for patterning graphene wafers with atomic accuracy would provide the necessary basis for a post-CMOS manufacturing technology. This requires a thorough understanding of the principles governing the reactivity and patterning of graphene at the sub-nanometer length scale. This article reviews our quest to delineate the principles of graphene chemistry - that is, the chemistry at the Dirac point and beyond, and the effect of covalent chemistry on the electronic structure, electrical transport and magnetic properties of this low-dimensional material in order to enable the scalable production of graphene-based devices for low- and high-end technology applications.

Spintronics is expected as the next-generation technology based on the novel notch of spin degree of freedom of electrons. Half metals, a class of materials which behave as a metal in one spin direction and an insulator in the opposite spin direction, are ideal for spintronic applications. Half metallic antiferromagnets as a subclass of half metals are characterized further by totally compensated spin moments in a unit cell, and have the advantage of being able to generate fully spin-polarized current while exhibiting zero macroscopic magnetization. Considerable efforts have been devoted to the search for this novel material, from which we may get useful hints for prospective material exploration.

We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen Cooper Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states. Next, we perform electron-phonon coupling calculations for 1058 of them to establish a large and systematic database of BCS superconducting properties. Using the McMillan-Allen-Dynes formula, we identify 105 dynamically stable materials with transition temperatures, Tc>5 K. Additionally, we analyze trends in our dataset and individual materials including MoN, VC, VTe, KB6, Ru3NbC, V3Pt, ScN, LaN2, RuO2, and TaC. We demonstrate that deep-learning(DL) models can predict superconductor properties faster than direct first principles computations. Notably, we find that by predicting the Eliashberg function as an intermediate quantity, we can improve model performance versus a direct DL prediction of Tc. We apply the trained models on the crystallographic open database and pre-screen candidates for further DFT calculations.

Experiments realizing strong interactions in partially filled Chern bands have observed fractional Chern insulators (FCIs), superconductors, and topological crystals in close proximity. Yet the microscopic relation between them remains poorly understood. Here, we use tensor network simulations to study repulsively interacting spinless fermions in a tunable topological band of the checkerboard lattice. We characterize the competing phases and identify key features of the experimental phenomenology. FCIs from the Jain sequence transition into chiral p-wave superconductivity both below and above half filling as the band dispersion is enhanced. By contrast, at half filling, a generalized Hall crystal with quantized Hall conductance and a doubled unit cell forms for sufficiently strong coupling. Surprisingly, a weak-coupling approach starting from a metallic parent state captures the nature of both ordered phases at intermediate coupling. We find that fluctuations in the metal generate longer-range attraction, which we analyze within the random-phase approximation. This approach captures the pairing symmetry as well as the radial form factors of the Cooper pairs, and incorporating this attraction into Hartree-Fock selects the observed Hall crystal. Together, these results identify fluctuation-induced attraction from repulsion as a common microscopic ingredient of ordering, while our tensor network computations establish the direct competition of both phases with FCIs.

We report the anomalous and topological Hall effect of the ferromagnetic Weyl semimetal Mn_5Ge_3. We observe a significant anisotropic anomalous Hall effect (AHE) due to nonzero Berry curvature in the momentum space, such that the anomalous Hall conductivity (AHC) is 965 S/cm for the xy-plane and 233 S/cm for the zx-plane of the single crystal. The band structure calculations predict several Weyl and nodal points span across the momentum space, gapped out under the spin-orbit coupling effect, leading to significant k-space Berry curvature and large AHC. Experimentally, we also demonstrate a sizeable topological Hall effect that is originated by the non-coplanar chiral spin structure due to the competition between the out-of-plane uniaxial magnetocrystalline anisotropy and the dipole-dipole interaction between two Mn sublattices. This study hints at the importance of dipole-dipole interactions in producing the skyrmion lattice in Mn_5Ge_3.

The steady-state gamma-ray emission from the Sun is thought to consist of two emission components due to interactions with Galactic cosmic rays: (1) a hadronic component covering the solar disk, and (2) a leptonic component peaking at the solar edge and extending into the heliosphere. The flux of these components is expected to vary with the 11-year solar cycle, being highest during solar minimum and lowest during solar maximum, because it is correlated with the cosmic-ray flux. No study has yet analyzed the flux variation of the two components separately over solar cycles. In this work, we measure the temporal variations of the flux of each component over 15 years of Fermi Large Area Telescope observations and compare them with the sunspot number and Galactic cosmic-ray flux from AMS-02 near the Earth. We find that the flux variation of the disk anticorrelates with solar activity and correlates with cosmic-ray protons, confirming its emission mechanism. The flux variation of the extended component anticorrelates with solar activity only until mid 2012. After that, we no longer observe any correlation or anticorrelation, even with the CR electron flux. This most likely suggests that cosmic-ray transport and modulation in the inner heliosphere are unexpectedly complex and different for electrons and protons or, alternatively, the presence of an additional, unknown component of gamma rays or cosmic rays. These findings impact space weather research and emphasize the need for close monitoring of Cycle 25 and the ongoing polarity reversal.

Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. Globe learns representations of local electronic structures that generalize across molecules via spatial message passing by connecting molecular orbitals to covalent bonds. Further, we propose a size-consistent wave function Ansatz, the Molecular orbital network (Moon), tailored to jointly solve Schr\"odinger equations of different molecules. In our experiments, we find Moon converging in 4.5 times fewer steps to similar accuracy as previous methods or to lower energies given the same time. Further, our analysis shows that Moon's energy estimate scales additively with increased system sizes, unlike previous work where we observe divergence. In both computational chemistry and machine learning, we are the first to demonstrate that a single wave function can solve the Schr\"odinger equation of molecules with different atoms jointly.

Understanding electron irradiation effects is vital not only for reliable transmission electron microscopy characterization, but increasingly also for the controlled manipulation of two-dimensional materials. The displacement cross sections of monolayer hBN are measured using aberration-corrected scanning transmission electron microscopy in near ultra-high vacuum at primary beam energies between 50 and 90 keV. Damage rates below 80 keV are up to three orders of magnitude lower than previously measured at edges under poorer residual vacuum conditions where chemical etching appears to have been dominant. Notably, is possible to create single vacancies in hBN using electron irradiation, with boron almost twice as likely as nitrogen to be ejected below 80 keV. Moreover, any damage at such low energies cannot be explained by elastic knock-on, even when accounting for vibrations of the atoms. A theoretical description is developed to account for lowering of the displacement threshold due to valence ionization resulting from inelastic scattering of probe electrons, modelled using charge-constrained density functional theory molecular dynamics. Although significant reductions are found depending on the constrained charge, quantitative predictions for realistic ionization states are currently not possible. Nonetheless, there is potential for defect-engineering of hBN at the level of single vacancies using electron irradiation.

It has been suggested previously that an ultra-soft fermionic excitation develops, albeit with a small spectral weight, in a system of massless fermions and scalar bosons with Yukawa interaction at high temperature (T). In this paper we study how this excitation is modified at finite chemical potential (μ). We relate the existence of the ultra-soft mode to symmetries, in particular charge conjugation, and a supersymmetry of the free system which is spontaneously broken by finite temperature and finite density effects, as argued earlier by Lebedev and Smilga. A non vanishing chemical potential breaks both symmetries explicitly, and maximally at zero temperature where the mode ceases to exist. A detailed calculation indicates that the ultra-soft excitation persists as long as Tgtrsim μ.

Polarization analysis in x-ray spectroscopy provides an orientation dependent sensitivity to local bonding environments. For a cluster of atoms, polarization sensitivity is most often discussed through the lens of point group symmetries. However, this is a discrete, qualitative method of classifying clusters, and it does little to indicate the degree of spectral anisotropy. Here we adopt a random forest model for quantitative prediction of spectral anisotropy. Its input relies on simplified local geometric and chemical information that can be obtained from any crystal structure file. The model is trained on over 10,000 experimentally realized transition metal structures from the Materials Project, with the target being VtC-XES calculated using the real space Green's function code FEFF. We find that the model can strongly predict the degree of spectral anisotropy, with the primary factors being derived from the spatial moments of ligands in a cluster.

Precision beta decay experiments serve as powerful probes of physics beyond the Standard Model, enabling stringent tests of fundamental symmetries of nature. In particular, these experiments primarily focus on precise determinations of the Cabibbo-Kobayashi-Maskawa matrix element Vud and the search for exotic weak currents, both of which depend critically on theoretical calculations of radiative, recoil-order, and isospin-breaking corrections with quantified uncertainties. In recent years, ab initio nuclear many-body methods--grounded in realistic nucleon-nucleon interactions and systematically improvable approximations--have advanced considerably in their ability to compute these higher-order corrections for various nuclei. This review provides a comprehensive overview of state-of-the-art ab initio calculations of beta-decay corrections, encompassing both radiative corrections and recoil-order terms, and examines their significance for precision tests of the Standard Model. We discuss the theoretical formalisms employed, including the integration of effective field theory frameworks with many-body approaches. Particular attention is given to recent results for superallowed Fermi decays (e.g., 10C -> 10B and 14O -> 14C) and allowed Gamow-Teller transitions (e.g., 6He -> 6Li, 8Li -> 8Be, 8B -> 8Be), where ab initio calculations have achieved unprecedented precision. We also highlight emerging calculations for unique forbidden decays, which offer complementary sensitivity to BSM physics. Finally, we outline future directions aimed at extending the reach of ab initio calculations to heavier nuclei and additional decay modes, thereby strengthening the synergy between theory and experiment in the ongoing search for new physics.

It is well known that there is a particle-hole symmetry for spin-polarized electrons with two-body interactions in a partially filled Landau level, which becomes exact in the limit where the cyclotron energy is large compared to the interaction strength, so one can ignore mixing between Landau levels. This symmetry is explicit in the description of a half-filled Landau level recently introduced by D. T. Son, using Dirac fermions, but it was thought to be absent in the older fermion-Chern- Simons approach, developed by Halperin, Lee, and Read and subsequent authors. We show here, however, that when properly evaluated, the Halperin, Lee, Read (HLR) theory gives results for long-wavelength low-energy physical properties, including the Hall conductance in the presence of impurities and the positions of minima in the magnetoroton spectra for fractional quantized Hall states close to half-filling, that are identical to predictions of the Dirac formulation. In fact, the HLR theory predicts an emergent particle-hole symmetry near half filling, even when the cyclotron energy is finite.

The first direct detection of neutrinos at the LHC not only marks the beginning of a novel collider neutrino program at CERN but also motivates considering additional neutrino detectors to fully exploit the associated physics potential. We investigate the feasibility and physics potential of neutrino experiments located at the surface-level. A topographic desk study was performed to identify all points at which the LHC's neutrino beams exit the earth. The closest location lies about 9 km east of the CMS interaction point, at the bottom of Lake Geneva. Several detectors to be placed at this location are considered, including a water Cherenkov detector and an emulsion detector. The detector concepts are introduced, and projections for their contribution to the LHC forward neutrino program and searches for dark sector particles are presented. However, the dilution of the neutrino flux over distance reduces the neutrino yield significantly, limiting the physics potential of surface-level detectors compared to ones closer to the interaction point, including the proposed FPF.

The superconducting materials that make up an MKID have a significant effect on its performance. The T_c and normal state resistivity ρ_N of the film determine the penetration depth λ and therefore how much kinetic inductance it has. The ratio of kinetic inductance to total inductance (α), the volume of the inductor, and Q_m determines the magnitude of the response to incoming energy. The quasiparticle lifetime τ_qp is the characteristic time during which the MKID's surface impedance is modified by the incoming energy. Many materials have been explored for use in superconducting resonators and MKIDs, but that information is often not published or scattered around the literature. This chapter contains information and references on the work that has been done with thin film lithographed circuits for MKIDs over the last two decades. Note that measured material properties such as the internal loss quality factor Q_i and quasiparticle lifetime τ_qp vary significantly depending on how the MKID superconducting thin film is made and the system they are measured in, so it is best to interpret all stated values as typical but not definitive. Values are omitted in cases when there aren't enough measurements or there is too much disagreement in the literature to estimate a typical value. In order to be as complete as possible some unpublished results from the author's lab are included and can be identified by the lack of a reference. Unless noted all films are polycrystalline or amorphous.

Motivated by the recent observation of spatially modulated screening in different paramagnetic heavy-fermion materials, we propose a theoretical mechanism for the emergence of such hybridization waves in frustrated Kondo lattices with no magnetic order. By applying a parton mean-field theory and a perturbative calculation to a minimal Kondo-Heisenberg lattice model, we demonstrate that a heavy Fermi liquid can naturally develop hybridization waves when it approaches a quantum phase transition where Kondo screening breaks down and the local magnetic moments form a Dirac spin liquid. We relate the strength of this mechanism to a kinematic condition on the electronic and spinon band structures and show that the spatial periodicity of the hybridization wave is set by a momentum Q connecting the nodes in the dispersion of the Dirac spinons to low-energy portions of the electronic band structure.

Single-walled carbon nanotubes (SWNTs) are potential materials for future nanoelectronics. Since the electronic and optical properties of SWNTs strongly depend on tube diameter and chirality, obtaining SWNTs with narrow (n,m) chirality distribution by selective growth or chemical separation has been an active area of research. Here, we demonstrate that a new, bimetallic FeRu catalyst affords SWNT growth with narrow diameter and chirality distribution in methane CVD. At 600C, methane CVD on FeRu catalyst produced predominantly (6,5) SWNTs according to Uv-vis-NIR absorption and photoluminescence excitation/emission (PLE) spectroscopic characterization. At 850C, the dominant semiconducting species produced are (8,4), (7,6) and (7,5) SWNTs, with much narrower distributions in diameter and chirality than materials grown by other catalysts. Further, we show that narrow-diameter/chirality growth combined with chemical separation by ion exchange chromatography (IEC) greatly facilitate achieving single-(m,n) SWNT samples, as demonstrated by obtaining highly enriched (8,4) SWNTs with near elimination of metallic SWNTs existing in the as-grown material.

We study the Cooper instability in jellium model in the controlled regime of small to intermediate values of the Coulomb parameter r_s leq 2. We confirm that superconductivity naturally emerges from purely repulsive interactions described by the Kukkonen-Overhauser vertex function. By employing the implicit renormalization approach we reveal that even in the small-r_s limit, the dominant mechanism behind Cooper instability is based on dynamic screening of the Coulomb interaction--accurately captured by the random phase approximation, whereas the Kohn-Luttinger contribution is negligibly small and, thus, not relevant.

We explore the non-equilibrium dynamics of a one-dimensional Fermi-Hubbard system as a sensitive testbed for the capabilities of the time-dependent two-particle reduced density matrix (TD2RDM) theory to accurately describe time-dependent correlated systems. We follow the time evolution of the out-of-equilibrium finite-size Fermi-Hubbard model initialized by a quench over extended periods of time. By comparison with exact calculations for small systems and with matrix product state (MPS) calculations for larger systems but limited to short times, we demonstrate that the TD2RDM theory can accurately account for the non-equilibrium dynamics in the regime from weak to moderately strong inter-particle correlations. We find that the quality of the approximate reconstruction of the three-particle cumulant (or correlation) required for the closure of the equations of motion for the reduced density matrix is key to the accuracy of the numerical TD2RDM results. We identify the size of the dynamically induced three-particle correlations and the amplitude of cross correlations between the two- and three-particle cumulants as critical parameters that control the accuracy of the TD2RDM theory when current state-of-the art reconstruction functionals are employed.

The rapid development of universal machine learning interatomic potentials (uMLIPs) has demonstrated the possibility for generalizable learning of the universal potential energy surface. In principle, the accuracy of uMLIPs can be further improved by bridging the model from lower-fidelity datasets to high-fidelity ones. In this work, we analyze the challenge of this transfer learning problem within the CHGNet framework. We show that significant energy scale shifts and poor correlations between GGA and r^2SCAN pose challenges to cross-functional data transferability in uMLIPs. By benchmarking different transfer learning approaches on the MP-r^2SCAN dataset of 0.24 million structures, we demonstrate the importance of elemental energy referencing in the transfer learning of uMLIPs. By comparing the scaling law with and without the pre-training on a low-fidelity dataset, we show that significant data efficiency can still be achieved through transfer learning, even with a target dataset of sub-million structures. We highlight the importance of proper transfer learning and multi-fidelity learning in creating next-generation uMLIPs on high-fidelity data.

Ferrofluids show unusual hydrodynamic effects due to the magnetic nature of their constituents. For increasing magnetization a classical ferrofluid undergoes a Rosensweig instability and creates self-organized ordered surface structures or droplet crystals. A Bose-Einstein condensate with strong dipolar interactions is a quantum ferrofluid that also shows superfluidity. The field of dipolar quantum gases is motivated by the search for new phases that break continuous symmetries. The simultaneous breaking of continuous symmetries like the phase invariance for the superfluid state and the translational symmetry for a crystal provides the basis of novel states of matter. However, interaction-induced crystallization in a superfluid has not been observed. Here we use in situ imaging to directly observe the spontaneous transition from an unstructured superfluid to an ordered arrangement of droplets in an atomic dysprosium Bose-Einstein condensate. By utilizing a Feshbach resonance to control the interparticle interactions, we induce a finite-wavelength instability and observe discrete droplets in a triangular structure, growing with increasing atom number. We find that these states are surprisingly long-lived and measure a hysteretic behaviour, which is typical for a crystallization process and in close analogy to the Rosensweig instability. Our system can show both superfluidity and, as shown here, spontaneous translational symmetry breaking. The presented observations do not probe superfluidity in the structured states, but if the droplets establish a common phase via weak links, this system is a very good candidate for a supersolid ground state.

Extracting the London penetration depth, λ(T), from the measured magnetic susceptibility, χ(T), of a superconducting platelet in a perpendicular magnetic field requires knowing the function χ(λ) computed for the actual sample geometry. Thin films are increasingly important in quantum computing and superconducting electronics, most of which operate at ultra-low excitation fields in the vortex-free regime. Understanding their electromagnetic response in the Meissner--London (finite-λ, no vortices) state is therefore essential for extracting intrinsic properties such as the London penetration depth and superfluid phase stiffness. While numerous prior works have addressed different aspects of this problem, here we focus on providing an analytical semi-empirical representation of χ(λ) based on the 2D sheet-current model and establishing the limits of its applicability using two independent full 3D numerical solutions: finite-element modeling and a volume-current integral equation. As a result, we provide χ(λ) for a disc of radius a and thickness d in closed form, valid for all λ and for aspect ratios δequiv d/(2a)le0.05, and accurate to 0.1%. The two-dimensional sheet description with Pearl length Λ=2λ^2/d is adequate for δlesssim10^{-4} and λgtrsim 4d. Thicker films require the full closed form, which includes the three-dimensional corrections. Using the same numerical analysis, we provide an empirical formula that maps rectangular samples---the geometry most commonly used in experiments---onto a disc with an ``effective radius'' for subsequent calculation of χ(λ), and formulate a complete calibration protocol for whole-sample susceptibility measurements.

scqubits is an open-source Python package for simulating and analyzing superconducting circuits. It provides convenient routines to obtain energy spectra of common superconducting qubits, such as the transmon, fluxonium, flux, cos(2ϕ) and the 0-π qubit. scqubits also features a number of options for visualizing the computed spectral data, including plots of energy levels as a function of external parameters, display of matrix elements of various operators as well as means to easily plot qubit wavefunctions. Many of these tools are not limited to single qubits, but extend to composite Hilbert spaces consisting of coupled superconducting qubits and harmonic (or weakly anharmonic) modes. The library provides an extensive suite of methods for estimating qubit coherence times due to a variety of commonly considered noise channels. While all functionality of scqubits can be accessed programatically, the package also implements GUI-like widgets that, with a few clicks can help users both create relevant Python objects, as well as explore their properties through various plots. When applicable, the library harnesses the computing power of multiple cores via multiprocessing. scqubits further exposes a direct interface to the Quantum Toolbox in Python (QuTiP) package, allowing the user to efficiently leverage QuTiP's proven capabilities for simulating time evolution.