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byAK and the research community

Jul 8

Stability of Superconducting Strings

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.

  • 4 authors
·
Dec 16, 2024

Phonon vibrational and transport properties of SnSe/SnS superlattice at finite temperatures

The structural stability and phonon properties of SnSe/SnS superlattices at finite temperatures have been studied using machine learning force field molecular dynamics and the anharmonic phonon approach. The vertical SnSe/SnS superlattice undergoes a phase transition from the Pnma phase to a novel P4/nmm phase at finite temperatures, which is different from the high-temperature Cmcm phase of the SnSe and SnS systems. The stability of P4/nmm phase is determined by molecular dynamics trajectories and anharmonic phonon dispersion relations. The imaginary modes of TO modes at the q=M(1/2,1/2,0) point of the P4/nmm phase in harmonic approximation become rigid at elevated temperatures. An analysis of phonon power spectra upon temperature also confirms the dynamic stabilization. The P4/nmm phase has higher symmetry than the Pnma phase, and the phase transition between them is accompanied by competition between the Jahn-Teller effect and phonon anharmonicity. Unlike the anisotropic distribution of Sn-Se/S bonds in the Pnma phase, the P4/nmm phase forms chemical bonds with similar bond lengths both in-plane and interlayer, and their resonance effect can significantly enhance phonon scattering. The calculated phonon density of states and lifetime is strongly temperature dependent, demonstrating the heavy anharmonicity in the SnSe/SnS system. The P4/nmm phase has an extremely low lattice thermal conductivity, close to the experimental values of SnSe and SnS. Moreover, with the reduction of band gap and the enhancement of band degeneracy near the Fermi level, the P4/nmm phase exhibits superior electronic transport properties and significantly enhanced response to infrared and visible light. This makes it show great potential in thermoelectric and photovoltaic applications.

  • 4 authors
·
Feb 11, 2025

PhononBench:A Large-Scale Phonon-Based Benchmark for Dynamical Stability in Crystal Generation

In this work, we introduce PhononBench, the first large-scale benchmark for dynamical stability in AI-generated crystals. Leveraging the recently developed MatterSim interatomic potential, which achieves DFT-level accuracy in phonon predictions across more than 10,000 materials, PhononBench enables efficient large-scale phonon calculations and dynamical-stability analysis for 108,843 crystal structures generated by six leading crystal generation models. PhononBench reveals a widespread limitation of current generative models in ensuring dynamical stability: the average dynamical-stability rate across all generated structures is only 25.83%, with the top-performing model, MatterGen, reaching just 41.0%. Further case studies show that in property-targeted generation-illustrated here by band-gap conditioning with MatterGen--the dynamical-stability rate remains as low as 23.5% even at the optimal band-gap condition of 0.5 eV. In space-group-controlled generation, higher-symmetry crystals exhibit better stability (e.g., cubic systems achieve rates up to 49.2%), yet the average stability across all controlled generations is still only 34.4%. An important additional outcome of this study is the identification of 28,119 crystal structures that are phonon-stable across the entire Brillouin zone, providing a substantial pool of reliable candidates for future materials exploration. By establishing the first large-scale dynamical-stability benchmark, this work systematically highlights the current limitations of crystal generation models and offers essential evaluation criteria and guidance for their future development toward the design and discovery of physically viable materials. All model-generated crystal structures, phonon calculation results, and the high-throughput evaluation workflows developed in PhononBench will be openly released at https://github.com/xqh19970407/PhononBench

Catalogue of chiral phonon materials

Chiral phonons, circularly polarized lattice vibrations carrying intrinsic angular momentum, offer unprecedented opportunities for controlling heat flow, manipulating quantum states through spin-phonon coupling, and realizing exotic transport phenomena. Despite their fundamental importance, a universal framework for identifying and classifying these elusive excitations has remained out of reach. Here, we address this challenge by establishing a comprehensive symmetry-based theory that systematically classifies the helicity and the velocity-angular momentum tensor underlying phonon magnetization in thermal transport across all 230 crystallographic space groups. Our approach, grounded in fundamental representations of phononic angular momentum, reveals three distinct classes of crystals: achiral crystals with vanishing angular momentum, chiral crystals with s-wave helicity, and achiral crystals exhibiting higher-order helicity patterns beyond the s-wave. By performing high-throughput computations and symmetry analysis of the dynamical matrices for 11614 crystalline compounds, we identified 2738 materials exhibiting chiral phonon modes and shortlisted the 170 most promising candidates for future experimental investigation. These results are compiled into an open-access Chiral Phonon Materials Database website, enabling rapid screening for materials with desired chiral phonon properties. Our theoretical framework transcends phonons--it provides a universal paradigm for classifying chiral excitations in crystalline lattices, from magnons to electronic quasiparticles.

  • 12 authors
·
Jun 16, 2025

Matters Arising from S. Vaitiekenas et al., "Zero-bias peaks at zero magnetic field in ferromagnetic hybrid nanowires" Nature Physics 2021

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.

  • 6 authors
·
Jan 7, 2025

Analytical simulations of the resonant transmission of electrons in a closed nanocircuit for terahertz applications where a tunneling junction is shunted by a metallic nanowire

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.

  • 1 authors
·
Oct 24, 2023

Effect of glass stability on the low frequency vibrations of vapor deposited glasses

Ultra-stable glasses prepared from the physical vapor deposition of organic molecules present a very low density of two-level states, the kind of glass defects that determine their peculiar low temperature thermal properties. Numerical simulations suggest that quasi-localized harmonic vibrational modes emerge in the soft regions associated with two-level states. However, the connection between the low frequency vibrational modes and the local structural instabilities of glasses remains unexplained. Here we exploit a recently developed spectrograph for nuclear resonant analysis of inelastic X-ray scattering to probe the density of vibrational states of amorphous thin films of ultra-stable and conventional glasses down to an exceptionally low frequency of sim 70 GHz. We show that the glass stability does not affect the harmonic vibrational modes at the lowest frequencies, despite a reduction of almost an order of magnitude in the density of two-level states. At the same time, the vibrational modes at higher frequencies, around the boson peak maximum, are extremely sensitive to the glass stability. Although we cannot exclude the possible existence of quasi-localized modes in glasses, we show that their presence is not strictly necessary to describe the measured density of low frequency vibrations. The experimental developments here presented pave the way to the solution to the long-standing debate on the low frequency vibrations in glasses.

  • 11 authors
·
Feb 24

First-principles predictions of Hall and drift mobilities in semiconductors

Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we present and analyse a comprehensive and efficient approach to compute the intrinsic, phonon-limited drift and Hall carrier mobilities of semiconductors, within the framework of the first-principles Boltzmann transport equation. The methodology exploits a novel approach for estimating quadrupole tensors and including them in the electron-phonon interactions, and capitalises on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows to assess common approximations, including the role of exchange and correlation functionals, spin-orbit coupling, pseudopotentials, Wannier interpolation, Brillouin-zone sampling, dipole and quadrupole corrections, and the relaxation-time approximation. A detailed analysis is showcased on ten prototypical semiconductors, namely diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO. By comparing this extensive dataset with available experimental data, we explore the intrinsic nature of phonon-limited carrier transport and magnetotransport phenomena in these compounds. We find that the most accurate calculations predict Hall mobilities up to a factor of two larger than experimental data; this could point to promising experimental improvements in the samples quality, or to the limitations of density-function theory in predicting the carrier effective masses and overscreening the electron-phonon matrix elements. By setting tight standards for reliability and reproducibility, the present work aims to facilitate validation and verification of data and software towards predictive calculations of transport phenomena in semiconductors.

  • 6 authors
·
May 9, 2021

Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr_2RuO_4

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.

  • 5 authors
·
Apr 13, 2023

Rise and Fall of Anderson Localization by Lattice Vibrations: A Time-Dependent Machine Learning Approach

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.

  • 4 authors
·
May 27, 2024

Ferromagnetic ordering in mazelike stripe liquid of a dipolar six-state clock model

We present a comprehensive numerical study of a six-state clock model with a long-range dipolar type interaction. This model is motivated by the ferroelectric orders in the multiferroic hexagonal manganites. At low temperatures, trimerization of local atomic structures leads to six distinct but energetically degenerate structural distortion, which can be modeled by a six-state clock model. Moreover, the atomic displacements in the trimerized state further produce a local electric polarization whose sign depends on whether the clock variable is even or odd. These induced electric dipoles, which can be modeled by emergent Ising degrees of freedom, interact with each other via long-range dipolar interactions. Extensive Monte Carlo simulations are carried out to investigate low temperature phases resulting from the competing interactions. Upon lowering temperature, the system undergoes two Berezinskii-Kosterlitz-Thouless (BKT) transitions, characteristic of the standard six-state clock model in two dimensions. The dipolar interaction between emergent Ising spins induces a first-order transition into a ground state characterized by a three-fold degenerate stripe order. The intermediate phase between the discontinuous and the second BKT transition corresponds to a maze-like hexagonal liquid with short-range stripe ordering. Moreover, this intermediate phase also exhibits an unusual ferromagnetic order with two adjacent clock variables occupying the two types of stripes of the labyrinthine pattern.

  • 3 authors
·
Dec 12, 2024

Single-shot thermometry of simulated Bose--Einstein condensates using artificial intelligence

Precise determination of thermodynamic parameters in ultracold Bose gases remains challenging due to the destructive nature of conventional measurement techniques and inherent experimental uncertainties. We demonstrate an artificial intelligence approach for rapid, non-destructive estimation of the chemical potential and temperature from single-shot, in situ imaged density profiles of finite-temperature Bose gases. Our convolutional neural network is trained exclusively on quasi-2D `pancake' condensates in harmonic trap configurations. It achieves parameter extraction within fractions of a second. The model also demonstrates zero-shot generalisation across both trap geometry and thermalisation dynamics, successfully estimating thermodynamic parameters for toroidally trapped condensates with errors of only a few nanokelvin despite no prior exposure to such geometries during training, and maintaining predictive accuracy during dynamic thermalisation processes after a relatively brief evolution without explicit training on non-equilibrium states. These results suggest that supervised learning can overcome traditional limitations in ultracold atom thermometry, with extension to broader geometric configurations, temperature ranges, and additional parameters potentially enabling comprehensive real-time analysis of quantum gas experiments. Such capabilities could significantly streamline experimental workflows whilst improving measurement precision across a range of quantum fluid systems.

  • 3 authors
·
Jun 20, 2025

Influence of pressure on properties of multi-gap type-I superconductor BeAu

We report on studies of the superconducting and normal state properties of the noncentrosymmetric superconductor BeAu under hydrostatic pressure conditions. The room-temperature equation of state (EOS) reveals the values of the bulk modulus (B_0) and its first derivative (B^prime_0) at ambient pressure to be B_0 simeq 132~GPa and B^prime_0 simeq 30, respectively. Up to the highest pressures studied (p simeq 2.2~GPa), BeAu remains a multi-gap type-I superconductor. The analysis of B_{rm c}(T, p) data within the self-consistent two-gap approach suggests the presence of two superconducting energy gaps, with the gap-to-T_{rm c} ratios Δ_1/k_{rm B}T_{rm c} sim 2.3 and Δ_2/k_{rm B}T_{rm c} sim 1.1 for the larger and smaller gaps, respectively [Δ= Δ(0) is the zero-temperature value of the gap and k_{rm B} is the Boltzmann constant]. With increasing pressure, Δ_1/k_{rm B}T_{rm c} increases while Δ_2/k_{rm B}T_{rm c} decreases, suggesting that pressure enhances (weakens) the coupling strength between the superconducting carriers within the bands where the larger (smaller) superconducting energy gap has opened. The superconducting transition temperature T_{rm c}, black{the zero-temperature values of the superconducting gaps Δ_1 and Δ_2} and the zero-temperature value of the thermodynamic critical field B_{rm c}(0) decrease with increasing pressure, with the rates of {rm d}T_{rm c}/{rm d}p simeq -0.195~K/GPa, black{{rm d}Δ_1/{rm d}p simeq -0.034~meV/GPa, {rm d}Δ_2/{rm d}p simeq -0.029~meV/GPa,} and {rm d}B_{rm c}(0)/{rm d}p = -2.65(1)~mT/GPa, respectively. The measured B_{rm c}(0) values plotted as a function of T_{rm c} follow an empirical scaling relation established for conventional type-I superconductors.

  • 10 authors
·
Feb 2, 2025

CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation Learning

The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density functional theory (DFT) calculations are often resource-intensive, limiting their scalability. Machine learning (ML) models offer a promising alternative by learning complex structure-property relationships from data, enabling faster predictions. Yet, existing ML models often rely on labeled data, adopt representations that poorly capture essential structural characteristics, and lack integration with physical principles--factors that limit their generalizability and interpretability. Here, we introduce CLOUD (Crystal Language mOdel for Unified and Differentiable materials modeling), a transformer-based framework trained on a novel Symmetry-Consistent Ordered Parameter Encoding (SCOPE) that encodes crystal symmetry, Wyckoff positions, and composition in a compact, coordinate-free string representation. Pre-trained on over six million crystal structures, CLOUD is fine-tuned on multiple downstream tasks and achieves competitive performance in predicting a wide range of material properties, demonstrating strong scaling performance. Furthermore, as proof of concept of differentiable materials modeling, CLOUD is applied to predict the phonon internal energy and heat capacity, which integrates the Debye model to preserve thermodynamic consistency. The CLOUD-DEBYE framework enforces thermodynamic consistency and enables temperature-dependent property prediction without requiring additional data. These results demonstrate the potential of CLOUD as a scalable and physics-informed foundation model for crystalline materials, unifying symmetry-consistent representations with physically grounded learning for property prediction and materials discovery.

  • 3 authors
·
Jun 18, 2025

Topological Materials for Near-Field Radiative Heat Transfer

Topological materials provide a platform that utilizes the geometric characteristics of structured materials to control the flow of waves, enabling unidirectional and protected transmission that is immune to defects or impurities. The topologically designed photonic materials can carry quantum states and electromagnetic energy, benefiting nanolasers or quantum photonic systems. This article reviews recent advances in the topological applications of photonic materials for radiative heat transfer, especially in the near field. When the separation distance between media is considerably smaller than the thermal wavelength, the heat transfer exhibits super-Planckian behavior that surpasses Planck's blackbody predictions. Near-field thermal radiation in subwavelength systems supporting surface modes has various applications, including nanoscale thermal management and energy conversion. Photonic materials and structures that support topological surface states show immense potential for enhancing or suppressing near-field thermal radiation. We present various topological effects, such as periodic and quasi-periodic nanoparticle arrays, Dirac and Weyl semimetal-based materials, structures with broken global symmetries, and other topological insulators, on near-field heat transfer. Also, the possibility of realizing near-field thermal radiation in such topological materials for alternative thermal management and heat flux guiding in nano-scale systems is discussed based on the existing technology.

  • 7 authors
·
Jun 6, 2024

Superconducting Materials for Microwave Kinetic Inductance Detectors

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.

  • 1 authors
·
Apr 28, 2020

Elastic and structural anisotropy in silica thin films for gravitational-wave detectors

The thermal noise of mirror coatings for gravitational-wave detectors critically depends on the elastic properties of the constituent materials. Data analyses and theoretical models typically assume each material is homogeneous and isotropic, but isotropy has never been explicitly verified. Using Brillouin light scattering (BLS), we demonstrate for the first time that ion-beam-sputtered SiO2 -- a material still viable for future mirror coatings -- exhibits cylindrical elastic symmetry, with in-plane isotropy but a notable 6% compressive anisotropy along the film normal. This anisotropy remains unchanged after the post-deposition heat treatment currently used in ground-based detectors (500 ^circC, 10 h) but is nearly eliminated at 900 ^circC. Infrared reflectivity experiments support these findings by directly revealing heterogeneities in the distribution of bridging and non-bridging oxygen structures along the growth axis. While BLS measures the real part of the elastic constants at GHz frequencies, the data reveal negligible contributions from mechanical relaxations in the kHz-GHz range, making BLS a valid substitute for low-frequency properties obtained from standard anisotropy-insensitive techniques. Our results highlight that restoring isotropy through heat treatment -- by softening the material, enabling more than 7% out-of-plane expansion, and smoothing out structural heterogeneities -- may play a key role in reducing thermal noise. This proof-of-concept study extends beyond silica, providing critical insights for the design of future coatings.

  • 14 authors
·
May 6

Causality and Renormalization in Finite-Time-Path Out-of-Equilibrium φ^3 QFT

Our aim is to contribute to quantum field theory (QFT) formalisms useful for descriptions of short time phenomena, dominant especially in heavy ion collisions. We formulate out-of-equilibrium QFT within the finite-time-path formalism (FTP) and renormalization theory (RT). The potential conflict of FTP and RT is investigated in g phi^3 QFT, by using the retarded/advanced (R/A) basis of Green functions and dimensional renormalization (DR). For example, vertices immediately after (in time) divergent self-energy loops do not conserve energy, as integrals diverge. We "repair" them, while keeping d<4, to obtain energy conservation at those vertices. Already in the S-matrix theory, the renormalized, finite part of Feynman self-energy Sigma_{F}(p_0) does not vanish when |p_0|rightarrowinfty and cannot be split to retarded and advanced parts. In the Glaser--Epstein approach, the causality is repaired in the composite object G_F(p_0)Sigma_{F}(p_0). In the FTP approach, after repairing the vertices, the corresponding composite objects are G_R(p_0)Sigma_{R}(p_0) and Sigma_{A}(p_0)G_A(p_0). In the limit drightarrow 4, one obtains causal QFT. The tadpole contribution splits into diverging and finite parts. The diverging, constant component is eliminated by the renormalization condition langle 0|phi|0rangle =0 of the S-matrix theory. The finite, oscillating energy-nonconserving tadpole contributions vanish in the limit trightarrow infty .

  • 2 authors
·
Dec 31, 2019

Automated Extraction of Material Properties using LLM-based AI Agents

The rapid discovery of materials is constrained by the lack of large, machine-readable datasets that couple performance metrics with structural context. Existing databases are either small, manually curated, or biased toward first principles results, leaving experimental literature underexploited. We present an agentic, large language model (LLM)-driven workflow that autonomously extracts thermoelectric and structural-properties from about 10,000 full-text scientific articles. The pipeline integrates dynamic token allocation, zeroshot multi-agent extraction, and conditional table parsing to balance accuracy against computational cost. Benchmarking on 50 curated papers shows that GPT-4.1 achieves the highest accuracy (F1 = 0.91 for thermoelectric properties and 0.82 for structural fields), while GPT-4.1 Mini delivers nearly comparable performance (F1 = 0.89 and 0.81) at a fraction of the cost, enabling practical large scale deployment. Applying this workflow, we curated 27,822 temperature resolved property records with normalized units, spanning figure of merit (ZT), Seebeck coefficient, conductivity, resistivity, power factor, and thermal conductivity, together with structural attributes such as crystal class, space group, and doping strategy. Dataset analysis reproduces known thermoelectric trends, such as the superior performance of alloys over oxides and the advantage of p-type doping, while also surfacing broader structure-property correlations. To facilitate community access, we release an interactive web explorer with semantic filters, numeric queries, and CSV export. This study delivers the largest LLM-curated thermoelectric dataset to date, provides a reproducible and cost-profiled extraction pipeline, and establishes a foundation for scalable, data-driven materials discovery beyond thermoelectrics.

  • 2 authors
·
Sep 23, 2025

Potential and Limitation of High-Frequency Cores and Caches

This paper explores the potential of cryogenic semiconductor computing and superconductor electronics as promising alternatives to traditional semiconductor devices. As semiconductor devices face challenges such as increased leakage currents and reduced performance at higher temperatures, these novel technologies offer high performance and low power computation. Conventional semiconductor electronics operating at cryogenic temperatures (below -150{\deg}C or 123.15 K) can benefit from reduced leakage currents and improved electron mobility. On the other hand, superconductor electronics, operating below 10 K, allow electrons to flow without resistance, offering the potential for ultra-low-power, high-speed computation. This study presents a comprehensive performance modeling and analysis of these technologies and provides insights into their potential benefits and limitations. We implement models of in-order and out-of-order cores operating at high clock frequencies associated with superconductor electronics and cryogenic semiconductor computing in gem5. We evaluate the performance of these components using workloads representative of real-world applications like NPB, SPEC CPU2006, and GAPBS. Our results show the potential speedups achievable by these components and the limitations posed by cache bandwidth. This work provides valuable insights into the performance implications and design trade-offs associated with cryogenic and superconductor technologies, laying the foundation for future research in this field using gem5.

  • 3 authors
·
Aug 6, 2024

Simulating 2+1D Lattice Quantum Electrodynamics at Finite Density with Neural Flow Wavefunctions

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.

  • 4 authors
·
Dec 14, 2022

Quantum simulations of nuclear resonances with variational methods

The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform theta-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray Code (GC) encoding to reduce qubit requirements. We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic alpha-alpha nuclear potential and compute the resonance energies with a basis size of 16, using only four qubits. This study demonstrates, for the first time, that the complete theta-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems.

  • 3 authors
·
Apr 15, 2025

Achieving the quantum field theory limit in far-from-equilibrium quantum link models

Realizations of gauge theories in setups of quantum synthetic matter open up the possibility of probing salient exotic phenomena in condensed matter and high-energy physics, along with potential applications in quantum information and science technologies. In light of the impressive ongoing efforts to achieve such realizations, a fundamental question regarding quantum link model regularizations of lattice gauge theories is how faithfully they capture the quantum field theory limit of gauge theories. Recent work [Zache, Van Damme, Halimeh, Hauke, and Banerjee, at https://journals.aps.org/prd/abstract/10.1103/PhysRevD.106.L091502 has shown through analytic derivations, exact diagonalization, and infinite matrix product state calculations that the low-energy physics of 1+1D U(1) quantum link models approaches the quantum field theory limit already at small link spin length S. Here, we show that the approach to this limit also lends itself to the far-from-equilibrium quench dynamics of lattice gauge theories, as demonstrated by our numerical simulations of the Loschmidt return rate and the chiral condensate in infinite matrix product states, which work directly in the thermodynamic limit. Similar to our findings in equilibrium that show a distinct behavior between half-integer and integer link spin lengths, we find that criticality emerging in the Loschmidt return rate is fundamentally different between half-integer and integer spin quantum link models in the regime of strong electric-field coupling. Our results further affirm that state-of-the-art finite-size ultracold-atom and NISQ-device implementations of quantum link lattice gauge theories have the real potential to simulate their quantum field theory limit even in the far-from-equilibrium regime.

  • 5 authors
·
Dec 8, 2021

AQVolt26: High-Temperature r^2SCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries

The demand for safe, high-energy-density batteries has spotlighted halide solid-state electrolytes, which offer the potential for enhanced ionic mobility, electrochemical stability, and interfacial deformability. Accelerating their discovery requires extensive molecular dynamics, which has been increasingly enabled by universal machine learning interatomic potentials trained on foundational datasets. However, the dynamic softness of halides poses a stringent test of whether general-purpose models can reliably replace first-principles calculations under the highly distorted, elevated-temperature regimes necessary to probe ion transport. Here, we present AQVolt26, a dataset of 322,656 r^2SCAN single-point calculations for lithium halides, generated via high-temperature configurational sampling across sim5K structures. We demonstrate that foundational datasets provide a strong baseline for stable halide chemistries and transfer local forces well, however absolute energy predictions degrade in distorted higher-temperature regimes. Co-training with AQVolt26 resolves this blind spot. Furthermore, incorporating Materials Project relaxation data improves near-equilibrium performance but degrades extreme-strain robustness without enhancing high-temperature force accuracy. These results demonstrate that domain-specific configurational sampling is essential for the reliable dynamic screening of halide electrolytes. Furthermore, our findings suggest that while foundational models provide a robust base, they are most effective for dynamically soft solid-state chemistries when augmented with targeted, high-temperature data. Finally, we show that near-equilibrium relaxation data serves as a task-specific complement rather than a universally beneficial addition.

  • 9 authors
·
Apr 1

On the Electron Pairing Mechanism of Copper-Oxide High Temperature Superconductivity

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}}.

  • 9 authors
·
Aug 8, 2021

High-Fidelity Quantum Information Transmission Using a Room-Temperature Nonrefrigerated Lossy Microwave Waveguide

Quantum microwave transmission is key to realizing modular superconducting quantum computers and distributed quantum networks. A large number of incoherent photons are thermally generated within the microwave frequency spectrum. The closeness of the transmitted quantum state to the source-generated quantum state at the input of the transmission link (measured by the transmission fidelity) degrades due to the presence of the incoherent photons. Hence, high-fidelity quantum microwave transmission has long been considered to be infeasible without refrigeration [3,4]. In this study, we propose a novel method for high-fidelity quantum microwave transmission using a room-temperature lossy waveguide. The proposed scheme consists of connecting two cryogenic nodes (i.e., a transmitter and a receiver) by the room-temperature lossy microwave waveguide. First, cryogenic preamplification is implemented prior to transmission. Second, at the receiver side, a cryogenic loop antenna is placed inside the output port of the waveguide and coupled to an LC harmonic oscillator located outside the waveguide. The loop antenna converts quantum microwave fields (which contain both signal and noise photons) to a quantum voltage across the coupled LC harmonic oscillator. The loop antenna detector at the receiver is designed to extensively suppress the induced photons across the LC oscillator. The signal transmittance is maintained intact by providing significant preamplification gain. Our calculations show that high-fidelity quantum transmission (i.e., more than 95%) is realized based on the proposed scheme for transmission distances reaching 100 m.

  • 2 authors
·
Jul 2, 2022

First Order Quantum Phase Transition in the Hybrid Metal-Mott Insulator Transition Metal Dichalcogenide 4Hb-TaS2

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.

  • 11 authors
·
Mar 2, 2023

Enhancing Quantum Variational Algorithms with Zero Noise Extrapolation via Neural Networks

In the emergent realm of quantum computing, the Variational Quantum Eigensolver (VQE) stands out as a promising algorithm for solving complex quantum problems, especially in the noisy intermediate-scale quantum (NISQ) era. However, the ubiquitous presence of noise in quantum devices often limits the accuracy and reliability of VQE outcomes. This research introduces a novel approach to ameliorate this challenge by utilizing neural networks for zero noise extrapolation (ZNE) in VQE computations. By employing the Qiskit framework, we crafted parameterized quantum circuits using the RY-RZ ansatz and examined their behavior under varying levels of depolarizing noise. Our investigations spanned from determining the expectation values of a Hamiltonian, defined as a tensor product of Z operators, under different noise intensities to extracting the ground state energy. To bridge the observed outcomes under noise with the ideal noise-free scenario, we trained a Feed Forward Neural Network on the error probabilities and their associated expectation values. Remarkably, our model proficiently predicted the VQE outcome under hypothetical noise-free conditions. By juxtaposing the simulation results with real quantum device executions, we unveiled the discrepancies induced by noise and showcased the efficacy of our neural network-based ZNE technique in rectifying them. This integrative approach not only paves the way for enhanced accuracy in VQE computations on NISQ devices but also underlines the immense potential of hybrid quantum-classical paradigms in circumventing the challenges posed by quantum noise. Through this research, we envision a future where quantum algorithms can be reliably executed on noisy devices, bringing us one step closer to realizing the full potential of quantum computing.

  • 4 authors
·
Mar 10, 2024

S2SNet: A Pretrained Neural Network for Superconductivity Discovery

Superconductivity allows electrical current to flow without any energy loss, and thus making solids superconducting is a grand goal of physics, material science, and electrical engineering. More than 16 Nobel Laureates have been awarded for their contribution to superconductivity research. Superconductors are valuable for sustainable development goals (SDGs), such as climate change mitigation, affordable and clean energy, industry, innovation and infrastructure, and so on. However, a unified physics theory explaining all superconductivity mechanism is still unknown. It is believed that superconductivity is microscopically due to not only molecular compositions but also the geometric crystal structure. Hence a new dataset, S2S, containing both crystal structures and superconducting critical temperature, is built upon SuperCon and Material Project. Based on this new dataset, we propose a novel model, S2SNet, which utilizes the attention mechanism for superconductivity prediction. To overcome the shortage of data, S2SNet is pre-trained on the whole Material Project dataset with Masked-Language Modeling (MLM). S2SNet makes a new state-of-the-art, with out-of-sample accuracy of 92% and Area Under Curve (AUC) of 0.92. To the best of our knowledge, S2SNet is the first work to predict superconductivity with only information of crystal structures. This work is beneficial to superconductivity discovery and further SDGs. Code and datasets are available in https://github.com/zjuKeLiu/S2SNet

  • 4 authors
·
Jun 28, 2023

Water Snowline in Young Stellar Objects with Various Density Structures Using Radiative Transfer Models

Tracing the water snowline in low-mass young stellar objects (YSOs) is important because dust grain growth is promoted and the chemical composition varies at the water snowline, which influences planet formation and its properties. In protostellar envelopes, the water snowline can be estimated as a function of luminosity using a relation derived from radiative transfer models, and these predictions are consistent with observations. However, accurately estimating the water snowline in protoplanetary disks requires new relations that account for the disk structure. We present the relations between luminosity and water snowline using the dust continuum radiative transfer models with various density structures. We adopt two-dimensional density structures for an envelope-only model (Model E), an envelope+disk+cavity model (Model E+D), and a protoplanetary disk model (Model PPD). The relations between the water snowline, where T_dust = 100 K, and the total luminosity, ranging 0.1-1,000 solar luminosity, are well fitted by a power-law relation, R_snow=a * (L/L_solar)^p au. The factor a decreases with increasing disk density, while the power index p has values around 0.5 in all models. As the disk becomes denser, the water snowline forms at smaller radii even at the same luminosity, since dense dust hinders photon propagation. We also explore the effect of viscous heating on the water snowline. In Model PPD with viscous heating, the water snowline shifts outward by a few au up to 15 au, increasing the factor a and decreasing the power index p. In Model E+D with lower disk mass, the effect of viscous heating is negligible, indicating that the disk mass controls the effect. The discrepancy between our models and direct observations provides insights into the recent outburst event and the presence of a disk structure in low-mass YSOs.

  • 4 authors
·
Oct 16, 2025

A molecular Ferroelectric thin film of imidazolium perchlorate on Silicon

Molecular ferroelectric materials have attracted widespread attention due to their abundant chemical diversity, structural tunability, low synthesis temperature, and high flexibility. Meanwhile, the integration of molecular ferroelectric materials and Si is still challenging, while the fundamental understanding of the ferroelectric switching process is still lacking. Herein, we have successfully synthesized the imidazole perchlorate (ImClO4) single crystals and a series of high-quality highly-oriented thin films on a Si substrate. A high inverse piezoelectric coefficient (55.7 pm/V) is demonstrated for the thin films. Two types of domain bands can be observed (in the size of a few microns): type-I band tilts ~60{\deg} with respect to the horizontal axis, while the type-II band is perpendicular to the horizontal axis. Most of the domain walls (DWs) are 180{\deg} DWs for the two bands, while some 109{\deg} DWs can also be observed. Interestingly, the DWs in type-I band are curved, charged domain walls; while the 180{\deg} DWs in type-II band are straight, noncharged domain walls. After applying +20 V for 5 s through a PFM tip, the 180{\deg} DWs in type-I band shrink first, then disconnect from the band boundary, forming a needle-like domain with a size of ~100 nm. The needle-like domain will extend toward the band boundary after an inverse bias is applied (-20 V), and expand along the band boundary after touching the boundary. Whereas for the type-II domain band, the 180{\deg} DWs are more mobile than the 109{\deg} domain walls, which displaces ~500 nm after applying +20 V. While such displacement is much shorter after the application of a negative bias for the same duration, starting from the positively poled sample. We hope to spur further interest in the on-chip design of the molecular ferroelectrics based electronic devices.

  • 5 authors
·
Sep 30, 2023

d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations

Structural analyses are an integral part of computational research on nucleation and supercooled water, whose accuracy and efficiency can impact the validity and feasibility of such studies. The underlying molecular mechanisms of these often elusive and computationally expensive processes can be inferred from the evolution of ice-like structures, determined using appropriate structural analysis techniques. We present d-SEAMS, a free and open-source post-processing engine for the analysis of molecular dynamics trajectories, which is specifically able to qualitatively classify ice structures, in both strong confinement and bulk systems. For the first time, recent algorithms for confined ice structure determination have been implemented, along with topological network criteria for bulk ice structure determination. Recognizing the need for customization in structural analysis, d-SEAMS has a unique code architecture, built with `nix`, employing a `YAML`-`Lua` scripting pipeline. The software has been designed to be user-friendly and easy to extend. The engine outputs are compatible with popular graphics software suites, allowing for immediate visual insights into the systems studied. We demonstrate the features of d-SEAMS by using it to analyze nucleation in the bulk regime and for quasi-one and quasi-two-dimensional systems. Structural time evolution and quantitative metrics are determined for heterogenous ice nucleation on a silver-exposed beta-AgI surface, homogenous ice nucleation, flat monolayer square ice formation and freezing of an ice nanotube.

  • 3 authors
·
Sep 21, 2019 1

Transfer Learning Using Ensemble Neural Networks for Organic Solar Cell Screening

Organic Solar Cells are a promising technology for solving the clean energy crisis in the world. However, generating candidate chemical compounds for solar cells is a time-consuming process requiring thousands of hours of laboratory analysis. For a solar cell, the most important property is the power conversion efficiency which is dependent on the highest occupied molecular orbitals (HOMO) values of the donor molecules. Recently, machine learning techniques have proved to be very useful in building predictive models for HOMO values of donor structures of Organic Photovoltaic Cells (OPVs). Since experimental datasets are limited in size, current machine learning models are trained on data derived from calculations based on density functional theory (DFT). Molecular line notations such as SMILES or InChI are popular input representations for describing the molecular structure of donor molecules. The two types of line representations encode different information, such as SMILES defines the bond types while InChi defines protonation. In this work, we present an ensemble deep neural network architecture, called SINet, which harnesses both the SMILES and InChI molecular representations to predict HOMO values and leverage the potential of transfer learning from a sizeable DFT-computed dataset- Harvard CEP to build more robust predictive models for relatively smaller HOPV datasets. Harvard CEP dataset contains molecular structures and properties for 2.3 million candidate donor structures for OPV while HOPV contains DFT-computed and experimental values of 350 and 243 molecules respectively. Our results demonstrate significant performance improvement from the use of transfer learning and leveraging both molecular representations.

  • 6 authors
·
Mar 7, 2019

Equivariant Neural Networks for Force-Field Models of Lattice Systems

Machine-learning (ML) force fields enable large-scale simulations with near-first-principles accuracy at substantially reduced computational cost. Recent work has extended ML force-field approaches to adiabatic dynamical simulations of condensed-matter lattice models with coupled electronic and structural or magnetic degrees of freedom. However, most existing formulations rely on hand-crafted, symmetry-aware descriptors, whose construction is often system-specific and can hinder generality and transferability across different lattice Hamiltonians. Here we introduce a symmetry-preserving framework based on equivariant neural networks (ENNs) that provides a general, data-driven mapping from local configurations of dynamical variables to the associated on-site forces in a lattice Hamiltonian. In contrast to ENN architectures developed for molecular systems -- where continuous Euclidean symmetries dominate -- our approach aims to embed the discrete point-group and internal symmetries intrinsic to lattice models directly into the neural-network representation of the force field. As a proof of principle, we construct an ENN-based force-field model for the adiabatic dynamics of the Holstein Hamiltonian on a square lattice, a canonical system for electron-lattice physics. The resulting ML-enabled large-scale dynamical simulations faithfully capture mesoscale evolution of the symmetry-breaking phase, illustrating the utility of lattice-equivariant architectures for linking microscopic electronic processes to emergent dynamical behavior in condensed-matter lattice systems.

  • 2 authors
·
Jan 7

1d-qt-ideal-solver: 1D Idealized Quantum Tunneling Solver with Absorbing Boundaries

We present 1d-qt-ideal-solver, an open-source Python library for simulating one-dimensional quantum tunneling dynamics under idealized coherent conditions. The solver implements the split-operator method with second-order Trotter-Suzuki factorization, utilizing FFT-based spectral differentiation for the kinetic operator and complex absorbing potentials to eliminate boundary reflections. Numba just-in-time compilation achieves performance comparable to compiled languages while maintaining code accessibility. We validate the implementation through two canonical test cases: rectangular barriers modeling field emission through oxide layers and Gaussian barriers approximating scanning tunneling microscopy interactions. Both simulations achieve exceptional numerical fidelity with machine-precision energy conservation over femtosecond-scale propagation. Comparative analysis employing information-theoretic measures and nonparametric hypothesis tests reveals that rectangular barriers exhibit moderately higher transmission coefficients than Gaussian barriers in the over-barrier regime, though Jensen-Shannon divergence analysis indicates modest practical differences between geometries. Phase space analysis confirms complete decoherence when averaged over spatial-temporal domains. The library name reflects its scope: idealized signifies deliberate exclusion of dissipation, environmental coupling, and many-body interactions, limiting applicability to qualitative insights and pedagogical purposes rather than quantitative experimental predictions. Distributed under the MIT License, the library provides a deployable tool for teaching quantum mechanics and preliminary exploration of tunneling dynamics.

  • 5 authors
·
Dec 27, 2025

2D Theoretically Twistable Material Database

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.

  • 25 authors
·
Nov 14, 2024

Ground State Preparation via Dynamical Cooling

Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which can be challenging for large, strongly-correlated systems. This issue has motivated the study of physically-inspired dynamical approaches such as thermodynamic cooling. In this work, we introduce a ground-state preparation algorithm based on the simulation of quantum dynamics. Our main insight is to transform the Hamiltonian by a shifted sign function via quantum signal processing, effectively mapping eigenvalues into positive and negative subspaces separated by a large gap. This automatically ensures that all states within each subspace conserve energy with respect to the transformed Hamiltonian. Subsequent time-evolution with a perturbed Hamiltonian induces transitions to lower-energy states while preventing unwanted jumps to higher energy states. The approach does not rely on a priori knowledge of energy gaps and requires no additional qubits to model a bath. Furthermore, it makes mathcal{O}(d^{,3/2}/epsilon) queries to the time-evolution operator of the system and mathcal{O}(d^{,3/2}) queries to a block-encoding of the perturbation, for d cooling steps and an epsilon-accurate energy resolution. Our results provide a framework for combining quantum signal processing and Hamiltonian simulation to design heuristic quantum algorithms for ground-state preparation.

  • 4 authors
·
Apr 8, 2024

On the matrices in B-spline collocation methods for Riesz fractional equations and their spectral properties

In this work, we focus on a fractional differential equation in Riesz form discretized by a polynomial B-spline collocation method. For an arbitrary polynomial degree p, we show that the resulting coefficient matrices possess a Toeplitz-like structure. We investigate their spectral properties via their symbol and we prove that, like for second order differential problems, also in this case the given matrices are ill-conditioned both in the low and high frequencies for large p. More precisely, in the fractional scenario the symbol has a single zero at 0 of order α, with α the fractional derivative order that ranges from 1 to 2, and it presents an exponential decay to zero at π for increasing p that becomes faster as α approaches 1. This translates in a mitigated conditioning in the low frequencies and in a deterioration in the high frequencies when compared to second order problems. Furthermore, the derivation of the symbol reveals another similarity of our problem with a classical diffusion problem. Since the entries of the coefficient matrices are defined as evaluations of fractional derivatives of the B-spline basis at the collocation points, we are able to express the central entries of the coefficient matrix as inner products of two fractional derivatives of cardinal B-splines. Finally, we perform a numerical study of the approximation behavior of polynomial B-spline collocation. This study suggests that, in line with non-fractional diffusion problems, the approximation order for smooth solutions in the fractional case is p+2-α for even p, and p+1-α for odd p.

  • 4 authors
·
Jun 28, 2021

Protosolar D-to-H abundance and one part-per-billion PH_{3} in the coldest brown dwarf

The coldest Y spectral type brown dwarfs are similar in mass and temperature to cool and warm (sim200 -- 400 K) giant exoplanets. We can therefore use their atmospheres as proxies for planetary atmospheres, testing our understanding of physics and chemistry for these complex, cool worlds. At these cold temperatures, their atmospheres are cold enough for water clouds to form, and chemical timescales increase, increasing the likelihood of disequilibrium chemistry compared to warmer classes of planets. JWST observations are revolutionizing the characterization of these worlds with high signal-to-noise, moderate resolution near- and mid-infrared spectra. The spectra have been used to measure the abundances of prominent species like water, methane, and ammonia; species that trace chemical reactions like carbon monoxide; and even isotopologues of carbon monoxide and ammonia. Here, we present atmospheric retrieval results using both published fixed-slit (GTO program 1230) and new averaged time series observations (GO program 2327) of the coldest known Y dwarf, WISE 0855-0714 (using NIRSpec G395M spectra), which has an effective temperature of sim 264 K. We present a detection of deuterium in an atmosphere outside of the solar system via a relative measurement of deuterated methane (CH_{3}D) and standard methane. From this, we infer the D/H ratio of a substellar object outside the solar system for the first time. We also present a well-constrained part-per-billion abundance of phosphine (PH_{3}). We discuss our interpretation of these results and the implications for brown dwarf and giant exoplanet formation and evolution.

  • 27 authors
·
Nov 21, 2024

Zapped then Napped? A rapidly quenched remnant leaker candidate with a steep spectroscopic β_{UV} slope at z=8.5

We use NIRSpec MSA spectroscopy and NIRCam Photometry to explore the properties of JADES-GS8-RL-1, a rapidly quenched, z=8.5 galaxy with a stellar mass of 10^{8.9}M_odot, a steep blue UV slope, a Balmer break, and no sign of strong emission lines. With a beta_{UV}=-2.8pm 0.2, as measured from the NIRSpec spectrum, JADES-GS8-RL-1 is consistent with negligible dust attenuation and little to no contribution from the nebular continuum alongside a probable high escape fraction. The beta_{UV} slope measured from photometry varies from -3.0 in the central regions to -2.2 at the outskirts suggesting possible regional differences in the escape fraction. There are no high-ionisation emission lines, only a tentative 2.9\sig detection of [OII]. Using photometry, this emission appears to be extended, possibly corresponding to weakly ionised gas expelled during or after the quenching process. JADES-GS8-RL-1 is spatially resolved with a half-light radius of 240 pc and has an exponential, disc-like morphology. It appears to have formed all its stars in a short burst within the past 100 Myr with a formation time of approx70 Myr and a quenching time of approx30 Myr. This quenching would have occurred rapidly, making it a more distant example of the kind of low-mass "mini-quenched" galaxies previously observed at high-z. Due to the extremely blue beta_{UV} slope, our best-fit model predicts a high value for \fesc of >10\%, consistent with the value derived from the beta_{UV} slope, which when combined with our extraordinarily low O32 upper limit suggests JADES-GS8-RL-1 is a fascinating example of a high-z "remnant leaker" in one of its earliest phases, deep in the epoch of reionisation.

  • 20 authors
·
Jan 15, 2025

First observation of the Josephson-Anderson relation in experiments on hydrodynamic drag

We verify a recent prediction (Eq. 3.50 in G. L. Eyink, Phys. Rev. X 11, 031054 (2021)) for the drag on an object moving through a fluid. In this prediction the velocity field is decomposed into a nonvortical (potential) and vortical contribution, and so is the associated drag force. In the Josephson-Anderson relation the vortical contribution of the drag force follows from the flux of vorticity traversing the streamlines of the corresponding potential flow. The potential component is directly determined by the plate acceleration and its added mass. The Josephson-Anderson relation is derived from the quantum description of superfluids, but remarkably applies to the classical fluid in our experiment. In our experiment a flat plate is accelerated through water using a robotic arm. This geometry is simple enough to allow analytic potential flow streamlines. The monitored plate position shows an oscillatory component of the acceleration, which adds an additional test of the Josephson-Anderson relation. The instantaneous velocity field is measured using particle image velocimetry. It enables us to evaluate Eq. 3.50 from [1] and compare its prediction to the measured drag force. We find excellent agreement, and, most remarkably find that the added mass contribution to the drag force still stands out after the flow has turned vortical. We finally comment on the requirements on the experimental techniques for evaluating the Josephson-Anderson relation.

  • 5 authors
·
Aug 27, 2025

Observing the Rosensweig instability of a quantum ferrofluid

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.

  • 7 authors
·
Aug 20, 2015

Machine-Learning Surrogate Model for Accelerating the Search of Stable Ternary Alloys

The prediction of phase diagrams in the search for new phases is a complex and computationally intensive task. Density functional theory provides, in many situations, the desired accuracy, but its throughput becomes prohibitively limited as the number of species involved grows, even when used with local and semi-local functionals. Here, we explore the possibility of integrating machine-learning models in the workflow for the construction of ternary convex hull diagrams. In particular, we train a set of spectral neighbour-analysis potentials (SNAPs) over readily available binary phases and we establish whether this is good enough to predict the energies of novel ternaries. Such a strategy does not require any new calculations specific for the construction of the model, but just avails of data stored in binary-phase-diagram repositories. We find that a so-constructed SNAP is capable of accurate total-energy estimates for ternary phases close to the equilibrium geometry but, in general, is not able to perform atomic relaxation. This is because during a typical relaxation path a given phase traverses regions in the parameter space poorly represented by the training set. Different metrics are then investigated to assess how an unknown structure is well described by a given SNAP model, and we find that the standard deviation of an ensemble of SNAPs provides a fast and non-specie-specific metric.

  • 4 authors
·
Mar 28, 2023

Feature Lottery? A Bifurcation Theory of Concept Emergence

Neural networks acquire structured representations at specific moments during training, yet identifying these transitions typically relies on retrospective, label-dependent metrics. We introduce a bifurcation theory of representation dynamics to detect these moments in real time. Analyzing a passive GMM probe attached to the evolving encoder, we show the onset of structure corresponds to a supercritical pitchfork bifurcation driven by the loss Hessian. The system exhibits a theoretically predictable zero-crossing (β_c) that, compared to the network's current state (β), yields a dynamic ratio β(t)/β_c(t): a universal, label-free phase coordinate for representation dynamics, computable entirely from hidden states. We empirically validate four distinct transition regimes predicted by this coordinate across diverse settings: SAEs on language models (Pythia), SSL (CIFAR), and grokking (modular arithmetic). Crucially, under finite dissipation, macroscopic symmetry-breaking can lag the initial zero-crossing by orders of magnitude, which providing a rigorous dynamical account of the delayed escape observed in grokking. Microscopically, the bifurcation creates a shared unstable subspace, forcing collective symmetry breaking. We term this the "feature lottery" in SAE training: a feature's terminal interpretability becomes predictable remarkably early. By only 5% of training, early atom purity robustly predicts final convergence purity, with top-decile early atoms achieving over 12x the baseline purity at convergence. Beyond explaining concept emergence, β/β_c provides a practical early-warning indicator for training health, detecting the onset of usable structure, the crystallization of feature identity, and representational collapse epochs before downstream metrics react.

  • 1 authors
·
May 21

Emergent Transfer of a Physics Foundation Model from Simulation to Laboratory Turbulence

Whether physics foundation models can be usefully deployed on laboratory experiments remains an open question for scientific machine learning (ML). We test this question on the Rayleigh-Taylor instability (RTI), a ubiquitous and demanding fluid instability seen from tabletop flows to supernova explosions, in which small perturbations at a density interface grow into chaotic, multiscale mixing as a lighter fluid accelerates into a heavier one. Standard ML models struggle with RTI, and despite over a century of theoretical, numerical, and experimental work, it carries an unresolved discrepancy between simulation and experiment: the late-time mixing growth rate, α, measured in most laboratory experiments (sim 0.06-0.07), is roughly three times the value from idealized direct numerical simulations (DNS, sim 0.02). The gap's origin remains debated. These properties make RTI a stringent test for a question that matters well beyond RTI: can foundation models trained only on simulations generalise to sparse, messy, and noisy laboratory settings? We finetune Walrus, a foundation model for continuum dynamics, on three or fewer DNS realizations and recover key RTI physics over long rollouts. Applied zero-shot to sliding-barrier laboratory data, the finetuned model leaves the DNS-like regime and enters the observed growth band, having never seen a single experimental sample. These results provide independent, data-driven evidence that initial conditions play a crucial role in the longstanding sim-experiment gap in α. The model also generalises zero-shot to stable stratification, a buoyancy regime absent from training, correctly slowing mixing-layer growth. Together, our results show that foundation models can generalise well beyond their training data, predicting laboratory behavior and unseen physical regimes, opening new ways to probe longstanding simulation-experiment gaps.

polymathic-ai Polymathic AI
·
May 30

Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets

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.

  • 7 authors
·
Apr 17, 2017