Materials Science
Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries
Syed Mustafa Shah, Mohammed Lemaalem and Anh T. Ngo
The development of high-energy-density lithium metal batteries is limited by electrolyte instability and the poorly understood onset of solid-electrolyte interphase (SEI) formation. Here, we use AIMD-trained Deep Potential molecular dynamics to link electrolyte solvation structure to early SEI nucleation in \ce{LiTFSI}/DMC electrolytes. Increasing \ce{LiTFSI} concentration drives the electrolyte from solvent-separated ion pairs toward contact ion pairs and aggregates, with \SI{3.5}{M} showing the strongest anion coordination. This anion-rich environment promotes earlier interfacial Li–F/Li–O bond formation, faster consumption of intact \ce{TFSI-} and solvent, and a denser, LiF/Li$_2$O-rich nascent interphase, in contrast to the more organic-laden, phosphorus/fluorine-based interphase formed by a \SI{1}{M} \ce{LiPF6} reference electrolyte. These results show that bulk solvation architecture biases both the timing and chemistry of early SEI formation and suggest solvation control as a design handle for Li-metal electrolytes.
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Materials Science · Cross-listed from physics.chem-ph
Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces
Neung-Kyung Yu, Johannes Voss and Andrew J. Medford
We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation energy, which is then scaled by a constant. Comprehensive
benchmarks across molecules, bulk solids, and surface systems demonstrate that optRPA26 consistently achieves high accuracy, with mean absolute errors of 0.05 eV for W4-11 reaction energies, 0.07 eV for cohesive energies, 0.09 eV for metal
oxide formation energies, 0.11-0.12 eV for adsorption of small molecules on metals, and 0.06 eV for adsorption on
oxides. In addition, optRPA26 correctly captures phase stability in metal
oxides and
magnetic metals. The optRPA26 approach can be run using standard RPA implementations, highlighting its potential as a general-purpose reference method that can accurately capture covalent, ionic, and metallic, and van der Waals bonding in molecules, solids, and interfaces.
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Soft Condensed Matter
Sculpting 2D Crystals via Membrane Contractions before and during Solidification
Hao Wan, Geunwoong Jeon, Gregory M. Grason et al. (+1 more)
When phospholipids crystallize within the otherwise fluid membranes of
giant unilamellar vesicles, the resulting molecularly-thin "2D" solids exhibit great variety in their morphology
evolution. For instance within membranes containing moderate amounts of the crystallizing component,
crystals grow with a fixed morphology depending on vesicle size. Conversely for membranes containing large amounts of the crystallizing species, we find small compact
crystals on vesicles of all sizes. However on large vesicles, growing
crystals sprout flower petals that lengthen progressively. These behaviors result from two combined mechanisms: First, like other 2D solids, the shear
rigidity of phospholipid
crystals renders them intolerant to morphologies with non-zero Gaussian
curvature. As a result and especially at elevated membrane tension, the cost of bending elasticity is reduced, at the expense of line energy, by the formation of flowers as opposed to compact
crystals. Second, the composition-dependent tension rise during cooling relaxes via water permeation of the membrane with a time constant scaling as $R^2$. The amount of
crystal formed for a small decrease in temperature determines this composition-dependent increase in stress from thermal contractions versus solidification. Surface Evolver computations motivated using the predicted tension
evolution to develop a processing space that maps to experimental observations for initial and growing
crystal morphology. Important variable groups are identified, including a scaled ratio of bending to line energy, a vesicle size-independent group for membrane contractions, and a time constant for stress relaxation. Though processing stresses ultimately relax, the
crystal morphology persists well beyond the processing window.
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All authors Hao Wan, Geunwoong Jeon, Gregory M. Grason, Maria M. Santore
Mesoscale and Nanoscale Physics
Strong radial electric field scaling near nanoscale conductive filaments and the ReRAM resistive switching mechanism
Robin Jacobs-Gedrim, William Wahby, Thomas Awe et al. (+10 more)
The physics underlying reset in bipolar resistive
memory has been the subject of decades of controversy and has been identified as the primary barrier to resistive
memory technology development. This manuscript introduces a nanoscale effect in current carrying conductors, whereby surface charge induced radial electric fields are found to be inversely proportional to the radius of the conductive path. This nanoscale effect is then applied to explain the negative resistance switching (reset) mechanism in filamentary metal
oxide resistive switching
memory devices (memristors). Previous explanations for the negative resistive switching mechanism state that
diffusion constitutes the radial driving mechanism for oxygen ions, and drift under electric fields is restricted to the direction parallel to current flow. This explanation conflicts with retention and microscopy data collected in a subset of devices presented in literature. We demonstrate that the electric field's dependency on the on the radius of a nanoscale conductive path can result in radial fields on the order of 10^5 to 10^6 V/cm at only -1 V bias, sufficient to govern the negative resistance switching mechanism in filamentary metal
oxides. By accounting for this nanoscale size effect, long standing anomalous experimental data about the negative (reset) resistance switching mechanism in bipolar filamentary resistive
memory devices is finally reconciled. Wide understanding of surface charges and associated electric fields in nanoscale conductive paths could prove important for further scaling of integrated
circuits and aid in elucidating many nanoscale phenomena.
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All authors Robin Jacobs-Gedrim, William Wahby, Thomas Awe, Patrick Xiao, Melvin Witten, Jacob Martinez-Marez, Kiran Seetala, David Hughart, Alec Talin, Christopher Bennett, Matthew Marinella, Gennadi Bersuker, Sapan Agarwal
Mesoscale and Nanoscale Physics
Minimal Hamiltonian deformations as bulk probes of effective non-Hermiticity in Dirac materials
Sergio Pino-Alarcón, Juan Pablo Esparza and Vladimir Juričić
Non-Hermitian (NH) Dirac semimetals describe open gain–loss systems. Yet at charge neutrality, models featuring real spectrum often look Hermitian-like, with NH effects absorbed into renormalized band parameters. Here, we show that a response-based diagnostic of effective non-Hermiticity can be formulated using minimal pseudo-Lorentz-
symmetry-breaking deformations, which separate observables that remain captured by parameter redefinitions from those that exhibit irreducible NH structure. For a two-dimensional NH Dirac semimetal in the weak-NH, real-spectrum regime, we analyze Dirac-cone tilt and velocity anisotropy and compute representative probes of spectral structure,
quantum geometry, optical response, and viscoelasticity at zero temperature. We find that tilt yields an NH-dependent slope of the density of states that cannot be collapsed to a single effective velocity, while velocity anisotropy can be captured by effective-velocity reparametrization. Furthermore, the
quantum metric and collisionless optical conductivities provide NH-insensitive
benchmarks (with the nonlinear conductivity
symmetry selected), whereas the shear viscosity offers a discriminator through its tensor structure. Our results identify minimal deformations and bulk response channels that enable access to effective non-Hermiticity even when the spectrum remains real.
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Statistical Mechanics
Resetting-induced instability in queues fed by a search process in an interval
José Giral-Barajas and Paul C. Bressloff
Proper management of resources whose arrival and consumption are subject to environmental randomness is an intrinsic process in both natural and artificial systems. This phenomenon can be modeled as a queuing process whose arrival distribution is determined by a search process with
stochastic resetting. When the queuing system has a limited number of servers and the search process occurs within a bounded domain, the dynamics of expediting or delaying the search through
stochastic resetting interact with the long-term dynamics of the number of resources in the queue. We combine results from queuing theory with those from search processes with
stochastic resetting in a bounded domain to obtain regions of the parameter space of the search process that ensure convergence of the number of resources in the queue to a steady state. Furthermore, we find a threshold resetting rate at which the effects of
stochastic resetting shift from reducing convergence regions to expanding them. Finally, we demonstrate that this threshold value grows exponentially with the number of servers, making it harder for
stochastic resetting to improve the convergence of the queueing system.
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Quantum Gases
Josephson Dynamics of 2D Bose-Einstein Condensates in Dual-Core Trap: Homogeneous, Droplet-Droplet, and Vortex-Vortex Regimes
Sherzod R. Otajonov and Fatkhulla Kh. Abdullaev
The dynamics of a two-dimensional Bose-Einstein condensate mixture, loaded into a dual-core trap, when beyond-mean-field effects are taken into account, are considered. The effects of
quantum fluctuations are described by the Lee-Huang-Yang correction terms in the extended coupled Gross-Pitaevskii equations. The spatially uniform and inhomogeneous BEC cases are studied. In the first case, the parameter regimes associated with macroscopic
quantum tunnelling, self-trapping, and revival-like localisation dynamics are found. The Josephson oscillation frequencies for both the zero-phase and the $\pi$-phase modes are derived. As the total atom number varies, the dynamics exhibit a nontrivial bifurcation structure: along the zero-phase branch, two pitchfork bifurcations generate bistability and hysteresis, while the $\pi$-phase branch shows a single pitchfork bifurcation. In the second case, the Josephson dynamics for
quantum droplets and
vortices are investigated. Predictions for the oscillation frequencies of the atomic population between
quantum droplets are obtained and fully validated by direct numerical simulations of coupled extended GP equations. The existence of the Andreev-Bashkin nondissipative drag through simulations of droplet-droplet interactions is shown. The Josephson dynamics of
vortex states are studied.
Vortices with topological charge $S$ and sufficiently small particle number are typically unstable, breaking up into $S+1$ (occasionally $S+2$) fundamental fragments, with the breakup time increasing as the particle number grows. Unstable asymmetric
vortices show splitting and/or crescent-like instability. For
vortices with sufficiently large norms, long-time simulations confirm robust stability against small perturbations; in this regime, Josephson oscillations and Andreev-Bashkin-type entrainment for
vortex states with charges $S=1, 2$, and $3$ are investigated.
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Soft Condensed Matter
Metastability and ripening of multi-component liquid mixtures
Giacomo Bartolucci and Fabrizio Olmeda
Understanding how multi-component
liquid mixtures undergo phase separation is central to elucidating biophysical organization in the
cell. Here, combining analytical and numerical results, we characterise the dynamics of mixtures with disordered interactions among the components. We first study how two coexisting phases become unstable, leading to multiphase coexistence. We then show that the scaling of droplet radius as $t^{1/3}$ and droplet number as $n^{-2/3}$, characteristic of Ostwald ripening in two dimensions, can be severely delayed. This delay arises from glass-like relaxation and the emergence of long-lived metastable states characterized by different wetting angles.
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Superconductivity
Best practices for a proper evaluation and conversion of physical property equations in superconductors: the examples of WHH formulation, Bean model and other cases of interest
Chiara Tarantini, Evgeny F. Talantsev, Ilaria Pallecchi et al. (+3 more)
In recent years there have been growing concerns about the proper evaluation of physical properties of
superconductors, in particular for quantities extracted from
magnetic characterizations. Errors can and often do occur due to the following issues: i) several measurement instruments still use Gaussian & cgs-emu units instead of the preferable International System (SI) units; ii) there are decades of valuable publications where, however, equations were expressed in Gaussian & cgs-emu or other unit systems or where constants were normalized to unity, which requires proper understanding and unit conversion in order to correctly evaluate the measured physical quantities; iii) the conversion between unit systems sometimes appears challenging and may not be properly performed. In this paper we will describe how to properly convert physical quantities relevant for the evaluation of
magnetic and other properties focusing on the still most used unit systems, SI and Gaussian & cgs-emu. We will provide examples of how to properly verify and understand the physical formulae. We will include examples for the correct method to determine the critical current density Jc of a
superconductor from the measurement of its
magnetic hysteresis loop through the Bean model, and the correct conversion to SI of the equations for Hc2(T) according to the Werthamer-Helfand-Hohenberg (WHH) formulation. The goals of this paper are to make the readers aware of the unit conversion issue, to provide useful hands-on tools for proper conversion and to strongly encourage future exclusive use of the SI units and formulae.
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All authors Chiara Tarantini, Evgeny F. Talantsev, Ilaria Pallecchi, Jens Hänisch, Jeffery L. Tallon, David C. Larbalestier
Disordered Systems and Neural Networks · Cross-listed from quant-ph
Taming multiparty entanglement at measurement-induced phase transitions
Liuke Lyu, James Allen, Yi Hong Teoh et al. (+2 more)
Measurement-induced phase transitions (MIPT) give rise to novel dynamical states of
quantum matter realized by balancing
unitary evolution and measurements. We present large-scale numerical simulations of a trapped-ion native MIPT, argued to belong to the universality class described by the Haar non-
unitary conformal field theory. First, through a finite-size analysis we obtained the critical measurement rate, and correlation length exponent, which falls close to the percolation value. Second, by leveraging a monotone computable via semi-definite programming, we uncover robust algebraic decay of genuine multiparty
entanglement (GME) versus separation for 2, 3, and 4 parties. The corresponding critical exponents are lower-bounded by those of the multiparty mutual information, which we determine up to 4 parties, and
conjecture to be (k+2) for k parties. Additionally, we derive lower bounds for both GME and multiparty mutual information.
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All authors Liuke Lyu, James Allen, Yi Hong Teoh, Roger G Melko, William Witczak-Krempa
Statistical Mechanics
Non-perturbative constraints on stability and renormalization group flows in nonequilibrium matter
Yu-Hsueh Chen and Tarun Grover
We derive constraints on renormalization group (RG) flows and stability of phases in nonequilibrium systems using
quantum information inequalities. These constraints involve conditional mutual information (CMI), which quantifies correlations between spatially separated regions not mediated by their surroundings. First, assuming CMI is UV finite, we derive a monotonicity constraint on its crossover scaling function. Under certain assumptions, this implies that the CMI scaling exponent cannot increase along the RG flow. Second, we bound the CMI of a convex mixture of states in terms of the CMI of individual components. We use this inequality to infer perturbative stability of spontaneous
symmetry breaking states against
quantum channels that explicitly break
symmetry. We illustrate these constraints through several examples, including decoherence-driven transitions in classical
symmetry-broken states, area-law CMI in anisotropic conserved dynamics, and even transitions in pure
quantum states. We also discuss implications for classical nonequilibrium steady states.
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Strongly Correlated Electrons · Cross-listed from quant-ph
Topological frustration and quantum resources
Alberto Giuseppe Catalano, Gianpaolo Torre, Salvatore Marco Giampaolo et al. (+1 more)
Although in general boundary conditions do not affect the bulk properties of a system, some of them are special and defy such expectation. This is the case, for instance, of those inducing geometrical frustration in a classical magnet. Recently, the study of such settings in
quantum systems (dubbed topological frustration) has uncovered peculiar features, interesting both from a fundamental and technological point of view. In this work, we present and discuss the behavior of several
quantum resources in presence of TF, namely the (disconnected)
entanglement entropy and the non-stabilizerness Renyi
entropy. We will show that, compared to their non-frustrated counterparts, TF adds a distinct contribution to these resources, due to a stable, delocalized, topological excitation. Remarkably, this contribution can be calculated analytically, due to its similarities with that of a W-state.
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All authors Alberto Giuseppe Catalano, Gianpaolo Torre, Salvatore Marco Giampaolo, Fabio Franchini
Statistical Mechanics · Cross-listed from hep-th
Improving 3d Ising OPE Coefficients with Fuzzy Sphere Conformal Generators
Giulia Fardelli, A. Liam Fitzpatrick and Emanuel Katz
We use the $K$ special conformal generator in the Fuzzy sphere setup of the Ising CFT to determine primary states. For $\Delta \lesssim 8$, we recover the known primaries and find several new ones, including in the parity-odd sector. We then use these primaries to compute OPE coefficients. We find that using primaries constructed from special-$K$ allows for better extrapolation of OPE coefficients to the CFT limit, because of the existence of an $O(1)$ gap between primaries and descendants in the spectrum of
eigenvalues of $|K|^2$ which protects the primaries from strongly mixing with descendants. We compare the CFT data we obtain with the Eigenstate Thermalization Hypothesis.
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Strongly Correlated Electrons
Information, Dissipation, and Planckian Optimality
Debanjan Chowdhury
We derive a universal bound on the efficiency with which "dissipated" work can generate distinguishable changes in a
quantum many-body state at a finite temperature, as quantified by the
quantum Fisher information. The bound follows solely from the analytic structure of
equilibrium many-body correlators and is independent of all microscopic details. It takes a frequency-resolved form with a characteristic crossover at the Planckian scale, $\omega_\star\sim k_B T/\hbar$. We find that Planckian scatterers sit at the edge of optimality, displaying maximal relaxation rate before information-dissipation efficiency collapses. This suggests strange metals are not just fast dissipators, but the fastest that remain efficient in generating distinguishability. The bounded quantity can be evaluated directly from optical conductivity measurements in strongly correlated electronic systems, offering a unique window into how dissipation generates distinguishable changes.
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Strongly Correlated Electrons · Cross-listed from hep-th
Emergence of Krylov complexity through quantum walks: An exploration of the quantum origins of complexity
Dimitrios Patramanis and Watse Sybesma
In this work we study the relationship between
quantum random walks on graphs and Krylov/spread complexity. We show that the latter's definition naturally emerges through a canonical method of reducing a graph to a chain, on which we can identify the usual Krylov structure. We use this identification to construct families of graphs corresponding to special classes of systems with known complexity features and conversely, to compute Krylov complexity for graphs of physical interest. The two main outcomes are the analytic computation of the Lanczos coefficients for the SYK model for an arbitrary number $q$ of interacting
fermions and the complete characterization of Krylov complexity for the hypercube graph in any number of dimensions. The latter serves as the starting point for an in-depth comparison between Krylov and
circuit complexities as they purportedly arise in the context of black holes. We find that while under certain conditions Krylov complexity follows the growth and saturation pattern ascribed to such systems, the timescale at which saturation happens can generally be shorter than what is predicted by random
unitary circuits, due to the effects of
quantum speed-ups commonly occurring when comparing
quantum and classical random walks.
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Quantum Gases
Towards $2+1$D quantum electrodynamics on a cold-atom quantum simulator
Peter Majcen, Jesse J. Osborne, Philipp Hauke et al. (+3 more)
Cold atoms have become a powerful platform for
quantum-simulating
lattice gauge theories in higher spatial dimensions. However, such realizations have been restricted to the lowest possible truncations of the gauge field, which limit the connections one can make to
lattice quantum electrodynamics. Here, we propose a feasible cold-atom
quantum simulator of a $(2+1)$-dimensional U$(1)$
lattice gauge theory in a
spin $S=1$ truncation, featuring dynamical matter and gauge fields. We derive a mapping of this theory onto a bosonic computational basis, stabilized by an emergent gauge-protection mechanism through
quantum Zeno dynamics. The implementation is based on a single-species Bose–Hubbard model realized in a tilted optical superlattice. This approach requires only moderate experimental resources already available in current ultracold-atom platforms. Using infinite
matrix product state simulations, we
benchmark real-time dynamics under global quenches. The results demonstrate faithful
evolution of the target gauge theory and robust preservation of the gauge constraints. Our work significantly advances the experimental prospects for simulating higher-dimensional
lattice gauge theories using larger gauge-field truncations.
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All authors Peter Majcen, Jesse J. Osborne, Philipp Hauke, Bing Yang, Simone Montangero, Jad C. Halimeh
Strongly Correlated Electrons
Incommensurate pair-density-wave correlations in two-leg ladder $t$–$J$–$J_\perp$ model
Hanbit Oh, Julian May-Mann and Ya-Hui Zhang
We report the discovery of a generalized Luther-Emery
liquid phase characterized by incommensurate pair-density-wave (iC-PDW) correlations in the two-leg $t$-$J$-$J_\perp$ ladder model. By tuning the potential difference between the legs, we explore the regime of intermediate layer polarization $P$. Combining density-
matrix renormalization group (DMRG) simulations with bosonization analysis, we identify a
spin-gapped phase at finite $P$, where the interlayer and intralayer pair correlations both oscillate, but with distinct periodicities. The interlayer correlations exhibit FFLO-like oscillations, driven by pairing between layers with mismatched
Fermi momenta, with a period determined by their momentum difference. In contrast, the intralayer pair correlations arise from the coupling between charges on one layer and
spin fluctuations on the opposite layer, with a momentum equal to twice the
Fermi momentum of the opposite layer. The iC-PDW state is robust across a wide range of doping and polarization, although finite interlayer hopping eventually destabilizes it toward a state with charge-$4e$ correlations. We conclude by discussing the experimental realization of this model in optical
lattice platforms and its relevance to the
bilayer nickelate La$_3$Ni$_2$O$_7$.
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Strongly Correlated Electrons
Graph-Theoretic Formulation of Hamiltonian and Ground-State Sign Structures in Heisenberg Antiferromagnets
Mahmud Ashraf Shamim, Md Moshiur Rahman Raj, Mohamed Hibat-Allah et al. (+3 more)
We study Heisenberg antiferromagnets through a graph-theoretic representation of their
Hamiltonians. In the computational basis of a fixed-magnetization sector, the Heisenberg
Hamiltonian equals a constant minus the weighted
Laplacian of a graph whose vertices are
spin configurations and whose edges connect configurations related by exchanging two antiparallel
spins on a
lattice bond. We call this graph the
Hilbert graph (HG) which is isomorphic to the
token graph of the
lattice over which the
Hamiltonian is defined. The exact ground-state energy is then determined by the largest
eigenvalue of the HG
Laplacian, which is the spectral relaxation of weighted Max-Cut on the HG. With the amplitudes fixed, the phase-dependent part of the variational energy defines an
antiferromagnetic classical XY model on the HG, with couplings set by the amplitudes. Restricting the variational state to be real, i.e., restricting its phases to $\{0,\pi\}$, reduces the fixed-amplitude energy minimization to solving an
antiferromagnetic Ising model and hence a weighted Max-Cut on the HG. When the weights are generated from non-degenerate ground-state amplitudes, the optimal phases give the ground-state sign structure which can be recovered from the weights in time
polynomial in the size of the HG. On the
Hamiltonian side, a diagonal sign transformation removes all positive off-diagonal
matrix elements if and only if the HG is bipartite, which reproduces the Marshall sign rule on bipartite
lattices through the graph two-coloring problem; otherwise, the minimal remaining positive weight equals the sum of HG edge weights left uncut by the Max-Cut. This graph formulation establishes a common framework for understanding wave function sign structure,
Hamiltonian stoquasticity, non-convexity of phase optimization in variational Monte Carlo, and the average sign in
quantum Monte Carlo.
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All authors Mahmud Ashraf Shamim, Md Moshiur Rahman Raj, Mohamed Hibat-Allah, Ruy Fabila-Monroy, Nobuchika Okada, Paulo T. Araujo
Materials Science
From Literature to Lab: Closed-Loop Advancement of Perovskite Solar Cells via Domain Knowledge Guided LLM
Penglei Sun, Shuyan Chen, Xiang Liu et al. (+6 more)
Perovskite
solar cells (PSCs) have been considered as a next-generation disruptive photovoltaic technology, yet their advancement is constrained by the complexity of perovskite recipe with high-dimensional material and process design space. Despite the impressive general
reasoning of Large
Language Models (LLMs), they struggle with two limitations for application in PSCs: an inability to align general semantics with the perovskite domain knowledge, and an inefficiency in navigating high-dimensional perovskite material and recipe design spaces. To address these limitations, we introduce a domain-knowledge-guided framework PVK-LLM, a specialized model to serve as an expert to bridge general semantics with perovskite domain knowledge. By integrating this domain knowledge into a hierarchical
Bayesian Optimization workflow, our approach efficiently navigates the high-dimension design space on a
solar cell simulator platform. The domain knowledge resolves cold-start problems while dynamically adapting to simulator feedback. Moreover, in an individual wet-lab experiment aimed at maximizing power conversion efficiency (PCE), our framework autonomously proposes a novel synergistic four-component recipe comprising specialized organic passivation recipe (3MTPAI, PDAI2, EDAI2, and PipDI) which has not been reported in existing literature. This AI-designed recipe effectively achieves a champion PCE value of over 26.0 %, approaching world records achieved through extensive expert trial-and-error. Our approach can effectively enable LLM comprehend the domain knowledge, which can efficiently navigate in a high-dimensional, capable to accelerate the advancement in real-world perovskite as well as other material science development.
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All authors Penglei Sun, Shuyan Chen, Xiang Liu, Longhan Zhang, Huajie You, Chang Yan, Yongqi Zhang, Xiaowen Chu, Tong-yi Zhang
Materials Science · Cross-listed from cs.LG
From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures
Ryan Liu, Eric Qu, Tobias Kreiman et al. (+2 more)
Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the
quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force regression evaluations can miss. Existing evaluations, such as microcanonical molecular dynamics (MD), are computationally expensive and primarily probe near-
equilibrium states. To improve evaluation metrics for MLIPs, we introduce the Bond Smoothness Characterization Test (BSCT). This efficient
benchmark probes the PES via controlled bond deformations and detects non-smoothness, including discontinuities, artificial minima, and spurious forces, both near and far from
equilibrium. We show that BSCT correlates strongly with MD stability while requiring a fraction of the cost of MD. To demonstrate how BSCT can guide iterative model design, we utilize an unconstrained
Transformer backbone as a testbed, illustrating how refinements such as a new differentiable $k$-nearest neighbors
algorithm and temperature-controlled
attention reduce artifacts identified by our metric. By optimizing model design systematically based on BSCT, the resulting MLIP simultaneously achieves a low conventional E/F regression error, stable MD simulations, and robust atomistic property predictions. Our results establish BSCT as both a validation metric for practitioners to assess MLIP utility and as an "in-the-loop" model design proxy that alerts MLIP developers to physical challenges that cannot be efficiently evaluated by current MLIP
benchmarks. The BSCT
dataset and evaluation are available on https://github.com/ryanliu30/bsct.git
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All authors Ryan Liu, Eric Qu, Tobias Kreiman, Samuel M. Blau, Aditi S. Krishnapriyan
Mesoscale and Nanoscale Physics
Real and momentum space analysis of topological phases in 2D d-wave altermagnets
Manuel Calixto
Altermagnetism has recently emerged as a third fundamental branch of magnetism, combining the vanishing net magnetization of antiferromagnets with the high-momentum-dependent
spin splitting of ferromagnets. This study provides a comprehensive real- and momentum-space analysis of topological phases in two-dimensional d-wave altermagnets. By employing a tight-binding
Hamiltonian, we characterize the topological phase transition occurring at a critical intra-sublattice hopping strength ($t_a^C$). We examine the emergence of Dirac nodal points and the resulting Berry
curvature singularities, supported by a visual analysis of pseudospin texture winding. Crucially, we analize
spin splitting, effective altermagnetic strength, and investigate the transport implications of these phases, uncovering
giant conductivity anisotropy and
spin-dependent “steering” effects driven by group velocity distribution across the
Fermi surface. Beyond bulk properties, we analyze the edge state
topology in ribbon geometries through the lens of information-theoretic markers like fidelity-susceptibility and inverse participation ratio, offering a robust alternative to traditional Chern number calculations, without relying on translational
symmetry. Our results demonstrate that the hybridization of edge states in ultra-narrow nanoribbons opens a controllable energy gap, a feature we exploit to propose a novel topological altermagnetic field-effect transistor design where ballistic and spatially
spin-polarized transport can be electrostatically gated. This work establishes a theoretical and information-theoretic framework for “edgetronics” in altermagnetic materials, paving the way for next-generation, high-speed spintronic and “
spin-splitter” logic devices and architectures.
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Materials Science
Atomistic and data-driven insights into the local slip resistances in random refractory multi-principal element alloys
Wu-Rong Jian, Arjun S. Kulathuvayal, Hanfeng Zhai et al. (+5 more)
Refractory multi-principal element
alloys (RMPEAs) have attracted growing interest for their exceptional high-temperature strength, yet their complex compositions hinder a mechanistic understanding of plastic deformation. Here, we perform atomistic simulations to determine local slip resistances (LSRs) of edge and screw dislocations on primary BCC slip planes in 12 equal-molar RMPEAs. Machine learning is employed to uncover relationships between LSR and underlying material properties, enabling systematic assessment of compositional effects on dislocation behavior. Based on these insights, we develop a thermally activated, dislocation-based model to predict macroscopic yield stress. We find that increasing the fraction of hexagonal close-packed elements above 50% significantly reduces unstable stacking fault energy, ideal shear strength, and screw LSR across all slip planes. Higher elastic anisotropy further lowers these quantities, while
lattice distortion modifies relative slip resistances between dislocation characters and slip systems. By combining an autoencoder with a random forest model, we identify elastic constants and
lattice distortion as the dominant factors controlling LSR. The resulting framework accurately predicts tensile yield stress in BCC RMPEAs and provides guidance for
alloy design.
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All authors Wu-Rong Jian, Arjun S. Kulathuvayal, Hanfeng Zhai, Anshu Raj, Xiaohu Yao, Yanqing Su, Shuozhi Xu, Irene J. Beyerlein
Statistical Mechanics
Site and bond percolation in linearly distorted triangular and square lattices
Bishnu Bhowmik, Sayantan Mitra, Robert M. Ziff et al. (+1 more)
We investigate site and bond percolation in triangular and square
lattices subjected to linear distortion. In contrast to previously studied distortion schemes that preserve
lattice geometry, linear distortion dislocates regular
lattice sites along a fixed direction. Nearest-neighbors of a regular
lattice need to satisfy a distance-based connection criterion to remain neighbors in the linearly distorted
lattice. Using extensive Monte Carlo simulations and finite-size scaling analyses, we examine how site and bond percolation thresholds vary with the distortion parameter and the connection threshold. For triangular
lattices, we observe pronounced directional dependence of both site and bond percolation thresholds, as well as of the critical connection threshold. This arises from the distortion-induced anisotropic modification of nearest-neighbor separations. In particular, bond percolation exhibits nontrivial behavior that cannot be explained solely in terms of changes in the average coordination number. In contrast, square
lattices remain effectively isotropic under linear distortion, resulting in identical percolation thresholds for distortions applied along different directions. Percolation thresholds in the thermodynamic limit, evaluated for a selected set of values of distortion parameter and connection threshold, confirm that the results for large finite
lattices provide reliable estimates of the infinite-system behavior.
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All authors Bishnu Bhowmik, Sayantan Mitra, Robert M. Ziff, Ankur Sensharma
Other Condensed Matter · Cross-listed from quant-ph
Dynamical Quantum Phase Transitions in Boundary Time Crystals
Sukrut Mondkar, Priya Ghosh and Ujjwal Sen
We demonstrate the existence of a dynamical
quantum phase transition (DQPT) in a dissipative collective-
spin model that exhibits the boundary time
crystal (BTC) phase. We initialize the system in the ground state of the
Hamiltonian in either the BTC or the non-BTC phase, and drive it across the BTC transition. The driving is done by an abrupt quench or by a finite-time linear ramp of a
Hamiltonian control parameter under Markovian Lindblad dynamics. We diagnose DQPTs through zeros of the fidelity-based Loschmidt echo between the initial state and the evolving mixed state, which induce nonanalytic cusp-like features in the associated rate function. For quenches into the BTC phase, the Loschmidt echo exhibits repeated zeros due to the emergent time-periodic steady state, whereas for quenches into the non-BTC phase, the overlap vanishes and remains zero once the dynamics relaxes to a stationary state. We further show that the DQPT persists under the ramp protocol followed by
unitary evolution with the final
Hamiltonian. Finally, we analyze the finite-size scaling of the first critical time and find convergence to a constant in the thermodynamic limit, with distinct power-law approaches for the quench and the ramp protocols.
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Strongly Correlated Electrons
Magneto-optical transport in type-II Weyl semimetals in the presence of orbital magnetic moment
Panchlal Prabhat and Amit Gupta
The magneto-optical transport of gapless type-I tilted single Weyl semimetals(WSMs) exhibits suppression of total magnetoconductivities in the presence of orbital
magnetic moment(OMM) in linear and nonlinear responses (Yang Gao et al., Phys. Rev. B 105, 165307 (2022)). In this work, we extend our study to investigate magnetoconductivities in gapless type-II Weyl semimetals within the semiclassical Boltzmann approach and show the differences that arise compared to type-I Weyl semimetals.
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Disordered Systems and Neural Networks · Cross-listed from cs.LG
Emil Albrychiewicz, Andrés Franco Valiente and Li-Ching Chen
Diffusion based generative models have achieved unprecedented fidelity in synthesizing high dimensional data, yet the theoretical mechanisms governing
multimodal generation remain poorly understood. Here, we present a theoretical framework for coupled
diffusion models, using coupled Ornstein-Uhlenbeck processes as a tractable model. By using the nonequilibrium statistical physics of dynamical phase transitions, we demonstrate that
multimodal generation is governed by a spectral hierarchy of interaction timescales rather than simultaneous resolution. A key prediction is the “synchronization gap”, a temporal window during the reverse generative process where distinct eigenmodes stabilize at different rates, providing a theoretical explanation for common desynchronization artifacts. We derive analytical conditions for speciation and collapse times under both symmetric and anisotropic coupling regimes, establishing strict bounds for coupling strength to avoid unstable
symmetry breaking. We show that the coupling strength acts as a spectral filter that enforces a tunable temporal hierarchy on generation. We support these predictions through controlled experiments with
diffusion models trained on MNIST
datasets and exact score samplers. These results motivate time dependent coupling schedules that target mode specific timescales, offering a potential alternative to ad hoc guidance tuning.
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