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Physics Condensed Matter

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Wednesday 7 October

Statistical Mechanics

Heat transport in weakly anharmonic Fermi-Pasta-Ulam-Tsingou chains

We investigate anomalous heat transport in the one-dimensional $\beta$-Fermi–Pasta–Ulam–Tsingou chain in the weakly anharmonic regime using large-scale equilibrium molecular dynamics. By resolving the heat current into phonon-mode contributions, we show that its long-time autocorrelation is controlled by diagonal mode correlations, whose decay is quantitatively determined by the corresponding phonon damping rates. Extrapolation to the thermodynamic limit gives $\Gamma_k \propto (\beta T)^{4/3} k^{5/3}$, with a subleading $k^2$ correction. The latter produces an extended pre-asymptotic regime, $C(t) \sim t^{-4/5}$, before the asymptotic decay $C(t) \sim t^{-3/5}$ is reached, leading to $\kappa(N) \sim N^{2/5} + O(N^{1/5})$. At weak anharmonicity, off-diagonal mode correlations persist up to a characteristic time $\tau_{\mathrm{od}} \sim (\beta T)^{-2}$, while increasingly large systems are required to resolve the long-wavelength phonon contribution. Weak anharmonicity therefore does not introduce a distinct asymptotic transport mechanism, but shifts the onset of the phonon-dominated regime to progressively longer times and larger length scales.
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All authors Kiratholly Nandakumar Madhav Sharma, Stefano Mossa, Jean-Louis Barrat, Markus Holzmann

Mesoscale and Nanoscale Physics

Construction-Dependent Floquet Topology in Circularly Driven $N$-Stacked Su-Schrieffer-Heeger Chains

We investigate construction-dependent Floquet topology in a two-dimensional lattice formed by stacking Su-Schrieffer-Heeger (SSH) chains with co-located sublattice orbitals. We present two constructions in the decoupled-chain limit. Construction-I: the constituent SSH chains are topologically trivial with winding number $w=0$. Construction-II: the constituent SSH chains are topologically nontrivial with $w=1$. Although these constructions are unitarily equivalent in the static limit, circular driving distinguishes them because the hopping processes related by the transformation correspond to different physical bond vectors and therefore acquire different Peierls phases. Using the Floquet-Sambe formalism, we determine the quasienergy spectra and phase diagrams in terms of the lower-band Chern number $C_L$ and directional Zak phases $(Z_x,\, Z_y)$. We find distinct Floquet phase structures, including low-frequency phases with $C_L = -3$ and $C_L = -4$ in the two constructions. Since the Chern number does not resolve the topology of the two quasienergy gaps separately, we further calculate the dynamical winding numbers $W_0$ and $W_\pi$, and verify the corresponding chiral edge states. In particular, at identical driving parameters, both constructions can have the same Chern numbers $C_L=-2$, while their gap-resolved winding numbers are $(W_0,\, W_\pi)=(0,\,+2)$ and $(-2,\,0)$, respectively. We also calculate the time-averaged optical Hall conductivity and show that $ C_Le^2/h$ determines its dc value for ideal full-band occupation. At the same time, its finite-frequency response contains photon-assisted contributions. Our results demonstrate that the physical construction of the constituent chains, although irrelevant to the static bulk spectrum, can play a decisive role in the Floquet topological structure. We discuss possible experimental realizations of the driven model.
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Mesoscale and Nanoscale Physics

Self-induced spin-orbit torque switching in a synthetic antiferromagnetic Co 2 MnGa /MnGa bilayer

The large intrinsic spin current in magnetic Weyl semimetals (WSMs) provides a promising platform for spin-orbit torque (SOT) devices. Here, we demonstrate SOTdriven magnetization switching in a synthetic antiferromagnet (SAF) composed of a Co2MnGa(CMG)/MnGa bilayer. In this heavy metal-free structure, CMG film functions simultaneously as a spin current source and as a magnetic layer. Macrospin simulations confirm the self-induced switching mechanism in the bilayer. The SOT generated by CMG switches the MnGa layer, which in turn triggers the reversal of the CMG layer via strong antiferromagnetic exchange coupling. These results elucidate the spin dynamics in SAFs and provide a new pathway toward SOT devices with selfinduced magnetization switching.
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All authors Rongkun Han, Haohang Cheng, Dahai Wei, Yuan Lu, Jianhua Zhao

Statistical Mechanics · Cross-listed from nlin.CG

A repeating sequence of simple rules creates a universal computer

We show that the Turing complete rule 110 in elementary cellular automata can be emulated by alternating three simple symmetric rules in space. As the constituent rules themselves are trivial, this shows that diversity alone can generate emergent phenomena. The rules cannot distinguish left from right, and the chirality of rule 110 is created by their arrangement. Random initial conditions lock on to rule 110 over 90% of the time, explained through the motion of domain walls between desynchronized regions. Adding random noise creates errors that seed domain walls, whose fraction scales with the square root of noise strength, explained through a simple rate equation. This points to a route to complexity through repeated, perturbed units, common in biology, and shows that in cellular automaton models of quantum field theory, broken symmetries such as parity need not be present in the local rules.
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Statistical Mechanics · Cross-listed from quant-ph

Redundant Records of the Past: Unifying Quantum Darwinism and Decoherent Histories

There exist two different paradigms for records in isolated quantum systems: decoherent histories (which determines which past events leave formal records) and quantum Darwinism (which determines which current events get redundantly recorded). Neither one implies the other, and connections between the two are scarcely investigated. We unify quantum Darwinism and decoherent histories based on the insight that only redundant records about past events matter. The resulting framework of past redundancy encompasses quantum Darwinism when applied to events at the current time, and it connects redundancy to decoherence of histories and the probability sum rule via the Bhattacharyya coefficient (or fidelity). Importantly, various examples show that past redundancy is a more widespread phenomenon than the fine-tuned models necessary for quantum Darwinism suggest. We thus arrive at a richer picture in which redundancy can be caused by mechanisms different from quantum Darwinism (such as macroevents or cascade structures), which emphasizes that redundancy is necessary but not sufficient for objectivity, and which, overall, allows to realistically investigate the question: how generic is redundancy in nature?
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Materials Science

Origins of Universal Machine Learning Force-Field Errors in Multicomponent Materials

Universal machine learning force-field generalization to multicomponent environments generated by compositional design remains insufficiently assessed. We construct a benchmark of 7,599 multicomponent configurations inspired by high-entropy design, elemental substitution and anion mixing. Eleven pretrained models are evaluated against density functional theory for energies, forces and stresses, with assessment extended to elastic, vibrational and adsorption-related properties. Force errors are analysed through training-reference coverage, local geometric heterogeneity, distance directionality and elemental response. Distances to training-reference environments reveal a qualitative association between coverage differences and increasing errors, while substantial variation remains at similar distances. Higher-error groups show greater local geometric heterogeneity, although OMat24 provides broad coverage of these environments. Relative to training-reference pair medians, errors remain low near the median, rise steeply on the compression side and increase more weakly on the extension side. After matching element pairs and absolute distance deviations, compression-side force errors are 1.81-1.95 times extension-side errors. Model-predicted pairwise interaction curves show greater curvature under compression. Fitting difficulty in independent elemental systems correlates with electronic band-energy responses to atomic displacements and Fermi-level shifts, and a similar pattern is observed in multicomponent systems. In parameter-matched comparisons, spherical-harmonic representations with maximum degrees of 2 and 4 lower test force errors for 38 and 40 of 43 elements, respectively, while differences in elemental difficulty remain. These findings inform force-field selection for experimental compositional design and identify targets for training-data sampling and model representations.
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All authors Hongwei Du, Dingyang Lv, Baole Wei, Yu Ren, Feng Yu, Xin He, Bonan Zhu, Jiahui Liu, Yongda Huang, Yongheng Li, Jianjun Liu, Siqi Shi, Hong Wang, Ziheng Lu

Statistical Mechanics · Cross-listed from hep-th

Singlet sector of the vector model with angular potential

We study the singlet sector of large-$N$, $O(N)$ vector model on $S^1_\beta\times S^2_r$ in presence of an angular potential $\Omega$. We compute the free energy of the model both at the free fixed point as well as the non-trivial fixed point. The model undergoes a phase transition when the temperature $T$ and angular potential attain the relation $T^2r^2\sim N (1-\omega^2)$, where $\omega=r\Omega$ and $r$ is the radius of $S^2$, with $Tr\gg1$, at both the fixed points, with different numerical coefficients. The transition was studied earlier at zero angular potential at $Tr\sim \sqrt{N}$. The holonomy eigenvalue distribution, having support on the full circle below the transition, develops a gap above it, called the Gross-Witten-Wadia transition. The angular potential introduces an additional parameter to such a transition, tuning it, the transition can occur even at a fixed temperature. We show that for the free model transition can occur as $1-\omega^2\sim 1/N$ while $Tr\sim O(1)$. For the interacting model the computation is performed at a limit $Tr\gg1$, thus we show the same at a large but fixed temperature which does not scale as $\sqrt{N}$. In the ungapped phase, the free energy exhibits a double pole near $\omega^2=1$ for both the fixed points. This is possibly due to the fact that the theory projected onto the singlets is non-local and therefore need not obey the leading simple pole scaling of a local thermal effective action.
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Mesoscale and Nanoscale Physics

Gate-driven Switching Dynamics in a Fully Suspended Superconducting Nanowire

A gate voltage can suppress the critical current of a superconducting nanowire, and various scenarios have been proposed to describe these observations. The key difficulty is that these scenarios, including both leakage-driven and field-driven mechanisms, are impossible to disentangle in standard experiments. Here, we resolve this issue by studying a fully suspended superconducting nanowire of amorphous MoGe, separated from the gate by vacuum, eliminating all leakage-driven channels. We measure the phase slip escape rate $\Gamma$ and find a large gate-induced enhancement of $\Gamma$, exponential over six orders of magnitude. Fitting various escape-rate models reveals a strong deviation from simple phase slip models, hinting at a complex interaction between the electrostatic field and the phase slip centers. Surprisingly, $\Gamma$ is not invariant under reversal of the gate-voltage polarity. Our work establishes a clear and nontrivial connection between gate voltage and $\Gamma$, guiding future research into the origins of the effect.
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All authors Matthijs Rog, Giacomo Trupiano, Filippo Antola, Mario Cuoco, Giorgio De Simoni, Kaveh Lahabi, Francesco Giazotto

Superconductivity

Effect of uniform bond-charge order on longitudinal spin-susceptibility jump at a superconducting instability inside a magnetic phase

A previous work [H. Yamase and M. Zafur, Phys. Rev. B 103, 224527 (2021)] showed that the longitudinal spin susceptibility exhibits a jump when the superconductivity develops continuously inside a magnetic phase. That analysis employed a minimal model containing magnetic and superconducting interactions. However, in correlated-electron systems, both magnetic and bond-charge interactions originate from the same underlying spin-spin exchange interaction. We therefore extend the model by including the uniform bond-charge order to provide a more realistic description of the system. We find that the jump of the longitudinal spin susceptibility remains robust even in the presence of uniform bond-charge order, but the uniform bond-charge order quantitatively enhances the longitudinal spin susceptibility and the size of the jump at $T_c$.
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Materials Science

Electronic Properties of Ladder-Type Phenylenes Studied by Thermally-Assisted-Occupation Density Functional Theory

Accurate prediction of the electronic properties of extended $\pi$-conjugated systems with radical character remains a major theoretical challenge. To overcome this challenge, thermally-assisted-occupation density functional theory (TAO-DFT) has been developed in recent years. In this study, we employ TAO-DFT to systematically explore the electronic properties of ladder-type phenylenes ($n$-LPs), containing $n$ linearly fused four-membered carbon rings. Our calculations reveal that all investigated $n$-LPs (with $n$ = 1 ~ 40) possess singlet ground states. With increasing $n$-LP length, we observe a transition from the nonradical character of shorter $n$-LPs to the polyradical character of longer $n$-LPs. Notably, we identify a distinct damped periodic oscillation in the radical character of $n$-LPs, featuring highly correlated hotspots at specific lengths ($n = 3k - 1$, where $k$ are positive integers). The real-space representation of active orbitals confirms this global electronic behavior is governed by the intrinsic structural periodicity and completely delocalized nature of the active orbitals along the central ladder framework. These findings provide fundamental insights into the size-dependent electronic properties of $n$-LPs, guiding their rational design for future nanomaterial applications.
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Quantum Gases

Multi-scale spectral statistics of intermediate quantum chaos in ultracold erbium collisions

Characterizing intermediate quantum chaos in systems with mixed phase spaces requires probing spectral correlations across multiple scales. Here, we present a multi-scale statistical analysis of the resonance spectra of ultracold 166Er and 168Er atoms using higher-order spacing ratios, spacing increments, and the accumulated power spectral density of decimated level sequences. Our analysis reveals that while the spectra exhibit clear level repulsion, they are consistently better described by semi-Poisson than by standard Wigner-Dyson ensembles, with this intermediate character persisting across higher-order correlations. The accumulated power spectrum reveals an intermediate 1/f^alpha regime, with alpha approximately 1.5 at full spectral resolution and a tendency toward the integrable random-walk limit alpha = 2 at intermediate decimation scales, indicating a scale-dependent loss of spectral rigidity. Furthermore, the spacing-increment distributions independently reveal statistics intermediate between Laplace and Gaussian limits. Together, these complementary diagnostics show that the semi-Poisson character reflects persistent non-Wigner-Dyson correlations beyond the nearest-neighbor scale, providing a consistent picture of intermediate quantum chaos and a possible connection to hierarchical trapping in the underlying collision dynamics.
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Statistical Mechanics · Cross-listed from q-bio.PE

Mathematical statistics of wild mammal biomass

Using the recently published global census of the biomass of wild terrestrial mammals, we perform a detailed mathematical statistical analysis of its distribution over $N_s=4795$ species, drawing on tools developed in economics to characterize wealth inequality. We show that the Lorenz curve of the mammal biomass distribution is characterized by a large Gini coefficient $G=0.944$ exceeding the inequality reported for wealth distribution among world countries. This distribution is compared to the predictions of the Wealth Thermalization Hypothesis (WTH), in which species biomass values are treated as energy levels populated according to a Rayleigh-Jeans (RJ) steady-state distribution. We show that an RJ extended spectral model reproduces the real Lorenz and Pareto curves over four orders of magnitude of biomass variation, capturing the strong condensation of biomass among the rare, heavy-bodied species and its near-absence among the vast majority of light-bodied ones. These results extend the WTH framework, previously validated on distributions of human economic origin, to a biological distribution shaped by ecological and evolutionary constraints, and place the extreme rarity of large-bodied mammal species within the same statistical mathematical description as the oligarchic concentration of wealth in human societies. We finally discuss possible ecological mechanisms that may contribute to the observed distribution, including interspecific interactions, food availability, and competition.
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Materials Science

Anomalous Hall enhancement in fully compensated non-collinear antiferromagnetic Cr-doped Mn3Sn

The non-collinear antiferromagnet (AFM), Mn3Sn, exhibits ultrafast spin dynamics and negligible stray fields, making it a promising candidate for fast and energy-efficient spintronic devices. However, its practical applications remain limited by the relatively small Hall response compared with ferromagnets. Here, we demonstrate through both first-principles calculations and experiments that Cr-doping is a promising strategy to enhance the anomalous Hall transport in Mn3Sn without breaking the antiferromagnetic order. Our first-principles calculations reveal an effective Cr-doping window that enhances the anomalous Hall conductivity while largely preserving the host coplanar inverse triangular AFM order. Berry curvature and Wannier Hamiltonian analyses further reveal that Cr substitution amplifies the pre-existing Berry curvature hotspots through coordinated changes in the energy alignment, local interband gap, and Mn-derived orbital weight of the relevant bands. Experimentally, we have found that Cr doping not only supports our computational predictions (enhancement of the anomalous Hall conductivity), but also suppresses the transition to helical or spin-glass phases at low temperatures. These findings demonstrate that Cr-doping is an effective strategy for stabilizing the AFM order while simultaneously improving the anomalous Hall transport properties over a wide temperature range in Mn3Sn.
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All authors Ying Zhang, Xin Chen, Hang Xie, Ziyan Luo, Yihong Wu, Lei Shen

Materials Science

Ab-initio Investigation on h-Be3N2 Monolayer for Photocatalytic Hydrogen Evolution Reaction and Oxygen Evolution Reaction

In this work, we have systematically investigated the structural stability, electronic properties, and photocatalytic performance of the 2D h-Be3N2 monolayer for water splitting application, utilizing a first-principles density functional theory. Electronic structure calculations based on the PBE functional reveal that h-Be3N2 is a direct band-gap semiconductor with a band gap value of 1.74 eV, making it well suited for visible-light-driven photocatalysis. Furthermore, the alignment of band-edges illustrates that h-Be3N2 has suitable redox potential that facilitate overall photocatalytic water splitting in neutral and alkaline environment. Conversely, in acidic condition, the position of valence band is an adequate to enable the OER, thereby leading to photocathodic behavior. At neutral pH, the HER process is still possible with the application of an external potential of 0.77 V. For the OER process, it is thermodynamically favourable only under strongly alkaline conditions, while an external potential of 0.43 V is needed to promote the reaction at neutral pH. These results clearly underscore the significant impact of solution pH and photogenerated charge carriers on the photocatalytic effectiveness of the h-Be3N2 monolayer. Furthermore, the study of H coverage indicates that the amount of H that adheres to the surface has a considerable impact on the efficiency of the HER in h-Be3N2. The favourable photocatalytic capabilities of the h-Be3N2 monolayer imply that it might be a viable option for upcoming solar-powered green hydrogen generation and may assist in realizing the goals of the National Green Hydrogen Mission by facilitating effective and sustainable hydrogen production.
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Mesoscale and Nanoscale Physics · Cross-listed from physics.optics

Phonon-Enabled Collective Strong Coupling of Color Centers in a Plasmonic Cavity

Quantum emitters in hexagonal boron nitride (hBN) are promising building blocks for solid-state quantum photonics because of their bright room-temperature emission. These emitters strongly interact with lattice vibrations, which partially underpins their excitation efficiency. Here, using complementary cathodoluminescence (CL) and photoluminescence (PL) spectroscopy, we demonstrate cavity-mediated interactions between hBN quantum emitters coupled to the same plasmonic Au void cavity at the room temperature. Cathodoluminescence measurements reveal that a vibronic transition of the 443 nm emitter hybridizes with the cavity mode, giving rise to a spectrally resolved splitting, while the neighboring 537 nm emitter remains in the weak-coupling regime despite spectral overlap. The energy split of the CL peak is at the order of 36.2 meV, whereas the PL-resolved peak is approximately 24.1 meV, which is due to the collective excitations of multiple emitters per electron excitation and their mutual interactions. Maxwell-Bloch simulations reproduce the experimental spectra and identify the observed splitting as the result of cavity-induced hybridization. Excitation-dependent PL further shows that the hybridized state can be accessed through phonon-assisted excitations below the zero-phonon transition. These results demonstrate that vibronic transitions provide an effective pathway for controlling interactions between multiple quantum emitters in hybrid plasmonic nanophotonic systems.
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All authors Bharti Garg, Prabhdeep Singh, Masoud Taleb, Nahid Talebi

Mesoscale and Nanoscale Physics · Cross-listed from physics.chem-ph

How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene

Simulations of water at solid interfaces routinely disagree on basic properties, from contact angle to friction, depending on the model used, whether an empirical force field or a density functional theory (DFT) exchange-correlation (XC) approximation. Yet no accurate computational reference has been available to determine which, if any, is reliable. Here we assess XC approximations spanning the rungs of Jacob's Ladder against the random-phase approximation (RPA) at the graphene-water interface. Using machine-learned potentials (MLPs) trained on both DFT and RPA data, we achieve the extensive sampling required to characterize interfacial structure, wettability, friction, and vibrational sum-frequency generation spectra. We find that XC approximations disagree substantially with RPA and with each other. To make sense of this, we introduce a transferable, multi-observable scoring framework that distills each functional's agreement with RPA into a single measure. Six functionals emerge as reliable starting points for studies of graphene-water and other dispersion-dominated interfaces, namely B3LYP-D3(0), revPBE-D3(0), revPBE-D3(BJ), B97M-rV, r$^{2}$SCAN, and revPBE0-D3(0). Notably, this ranking follows no simple rule based on functional family or rung of Jacob's Ladder. What does hold across functionals is that dynamical and spectroscopic properties tend to be harder for DFT to reproduce than structural ones, with direct consequences for functional selection. Our framework also offers a general strategy for benchmarking any atomistic model, including the new generation of foundational MLPs, against high-accuracy references at solid–liquid interfaces. Beyond simulation, this work identifies which models can be trusted to connect measured contact angles, friction, and vibrational spectra to the molecular structure behind them.
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All authors Xavier R. Advincula, Yair Litman, Jiuyang Shi, Flaviano Della Pia, Christoph Schran, Angelos Michaelides

Materials Science

Vanishing Altermagnetism and Emergent Ferromagnetism at the Two-Dimensional Limit of CrSb

Altermagnets offer a promising route to spintronic devices by combining spin-split electronic states with zero net magnetization, but how reduced dimensionality reshapes their magnetic order remains poorly understood. Here, we grow bilayer-thickness CrSb (0001) films directly on SrTiO3(001) substrates by molecular beam epitaxy and uncover an unexpected thickness-dependent magnetic transition. The one-bilayer films exhibit room-temperature ferromagnetism with strong perpendicular magnetic anisotropy, whereas ferromagnetism vanishes in two-bilayer films, contrasting sharply with the altermagnetic ground state of bulk CrSb. Density functional theory calculations reveal that the exposed Cr surface induces orbital rearrangement that strengthens intralayer ferromagnetic exchange while suppressing competing interlayer antiferromagnetic coupling, driving the dimensional crossover from altermagnetism to ferromagnetism. These findings establish dimensionality and surface termination as powerful controls of magnetic order and provide a platform for engineering ultrathin magnetic states for spintronic applications.
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All authors Yunlong Liu, Zixuan Wu, Qinxi Liu, Yupeng Zhi, Mingqiang Ren, Xue Jiang, Canli Song, Ding Zhang, Xucun Ma, Huimin Zhang, Jijun Zhao

Statistical Mechanics

Correspondence between Asymptotic Quantum Many-Body Scars in Closed Systems and Diffusive Nambu-Goldstone Modes in Open Systems

Hydrodynamic relaxation in open quantum many-body systems can be understood in terms of diffusive Nambu–Goldstone (NG) modes associated with strong-to-weak spontaneous symmetry breaking (SWSSB). Here, we find a common structure underlying weak ergodicity breaking in closed quantum systems and diffusive hydrodynamics in open quantum systems. We establish a spectral correspondence between the parent Hamiltonian of rainbow quantum many-body scar (RQMBS) states in closed systems and the effective Lindbladian of strongly dissipative open systems with strong $U(1)$ symmetry and local charge-dephasing Lindblad operators. For broad classes of spin, fermionic, and bosonic systems, we construct asymptotic RQMBS (ARQMBS) states. Within the enlarged scar subspace, the parent Hamiltonian admits a local Rokhsar–Kivelson-type frustration-free decomposition. A single-mode variational construction gives an $O(k^2)$ upper bound on its lowest excitation energy and yields states satisfying the defining ARQMBS criteria: orthogonality, vanishing energy variance, and characteristic entanglement scaling. Under vectorization, RQMBS states are mapped to maximally mixed infinite-temperature states in fixed-charge sectors, which exhibit long-range SWSSB order under finite-density conditions. Assuming uniformly bounded positive transition rates, the effective Lindbladian has the same local projectors as the parent Hamiltonian but with positive transition-dependent weights, yielding two-sided spectral bounds and the same system-size scaling of their gaps. For uniform rates, the two operators are proportional to each other and their eigenmodes coincide. Therefore, an exact quadratic parent-Hamiltonian branch maps directly to a diffusive NG mode. Our results connect different mechanisms of slow relaxation in closed and open quantum many-body systems.
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Strongly Correlated Electrons

Unified treatment of local dynamical interactions in correlated metals using Eliashberg theory

First-principles studies of materials with strong electronic correlations introduce additional theoretical complexities and computational costs, even more so if lattice degrees of freedom also play a role. To address these challenges, we show how direct and phonon-mediated electron-electron interactions can be treated consistently. The key observation is that the GW and Fan-Migdal self-energies are topologically the same diagram, so that they can be unified using a single effective interaction, which is the sum of the two interactions. The Dyson equation for the electron Green function then yields normal-state Eliashberg equations, which can be viewed as a subset of the Hedin-Baym equations for coupled electrons and phonons [Phys. Rev. X 13, 031026 (2023)]. We solve these dynamical equations in a local approximation to calculate from first principles the temperature-dependent quasiparticle spectrum, with close attention to the low-energy window determining transport. We apply this extended dynamical Hubbard approach to the correlated metal Sr$_2$RuO$_4$, which has long served as a benchmark system for advanced electronic-structure methods. The resulting renormalization of quasiparticle bands is in qualitative agreement with experiments and results from dynamical mean-field theory. However, here the low-energy linewidth and associated resistivity within the Green-Kubo formalism in the bubble approximation are underestimated, suggesting the need for vertex corrections. This work highlights how simple dynamical formulations can provide an extensible framework for studying correlated materials, which treats electronic and vibrational excitations on equal footing.
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All authors Jan Berges, Samuel Poncé, Mario Caserta, Nicola Marzari, Tommaso Chiarotti

Soft Condensed Matter

Resolving the Effects of the Mixing Process on Hierarchical Structures in Polymer Nanocomposites by Bayesian Ultra-Small-Angle X-ray Scattering Analysis

Bayesian inference was combined with Unified Fit to resolve the effects of the mixing history on polymer nanocomposites whose ultra-small-angle X-ray scattering profiles are nearly indistinguishable by conventional analysis. Bayesian Unified Fit was applied to comparing the aggregate size, internal mass-fractal structure, and surface roughness for three carbon black–filled ethylene propylene diene copolymer rubber samples prepared by different mixing processes. Whereas conventional Unified Fit reported essentially identical carbon-black dispersions, the radius of gyration, mass fractal dimension, and surface fractal dimension for the three samples all followed the same ordering, which coincides with the reported ordering of the tensile strength and elongation at break and suggests that the inferred aggregate hierarchy is physically meaningful for the macroscopic mechanical response. These results identify the aggregate size as a candidate structural descriptor of rubber reinforcement and provide an uncertainty-aware basis for examining processing–structure–property relationships in polymer nanocomposites.
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All authors Yui Hayashi, Kazuki Mita, Shigeo Kuwamoto, Masato Okada

Disordered Systems and Neural Networks

Predicting activation-barrier and plasticity-onset statistics in a model of glasses

A recently introduced anharmonic mean-field model unifiedly reproduced a broad range of low-temperature glass phenomena — including harmonic nonphononic spectral properties, linear micromechanics and strongly driven elasto-plastic dynamics — indicating that its underlying energy landscape is intrinsically glassy. Here, we apply a nonlinear modes framework to the model and derive analytic predictions for the asymptotic distributions of activation barriers $p(\Delta{U})\!\sim\!(\Delta{U})^{1/4}$ and the external force needed for the onset of plasticity $p(f_{\rm c})\sim f_{\rm c}^{2/3}$, for their extreme-value scaling and for $\langle\Delta{U}\rangle$ beyond the asymptotic regime. These predictions are expected to equally apply to the mean-field model and to finite-dimensional glasses. We develop efficient algorithms for sampling minima and saddles of the model's glassy potential energy landscape, and quantitatively confirm the theoretical predictions. This progress is enabled by identifying a subset of collective degrees of freedom that are physically relevant for activated glassy dynamics, which like the theoretical predictions should apply to realistic glasses.
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Soft Condensed Matter

Multiscale Decoupling in Peptide-Membrane Interactions: From Elastic Softening to Domain-Mediated Stiffening

Membrane composition plays a central role in determining how antimicrobial peptides (AMPs) interact with and alter the physical properties of lipid membranes. Here, we investigate the composition-dependent mechanical and structural response of lipid membranes to the AMP aurein using neutron spin-echo (NSE) spectroscopy, neutron membrane diffraction (NMD), and pressure (P)-area (A) isotherms, complemented by previously reported quasielastic neutron scattering (QENS) measurements. In a zwitterionic DMPC membrane, aurein induces progressive softening, manifested by a concentration-dependent decrease in both the bending rigidity and area compressibility modulus. NMD reveals a slight bilayer thinning but no prominent peptide-associated contribution within the deuterated hydrocarbon region, indicating that the progressive mechanical softening is not accompanied by increasingly deep peptide penetration into the hydrophobic core. In contrast, anionic phosphatidylglycerol (PG)-containing DMPC/DMPG membranes exhibit a non-monotonic response, with initial softening followed by pronounced stiffening at higher peptide concentrations. Complementary P-A isotherm measurements independently reproduce these contrasting mechanical responses, showing progressive softening of DMPC but stiffening of DMPC/DMPG. Most importantly, the combined NSE and QENS results reveal a striking multiscale decoupling: aurein suppresses molecular-scale lipid lateral diffusion while simultaneously reducing collective membrane stiffness at the mesoscopic scale, demonstrating that molecular lipid dynamics and collective membrane mechanics can evolve in opposite directions under the same peptide perturbation.Together, these results show that membrane composition governs the collective mechanical response to aurein, while molecular lipid dynamics can respond independently at shorter length and time scales.
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All authors Veerendra K. Sharma, Shuo Qian, Gergely Nagy, Sonam Raghav, Sajal K. Ghosh

Materials Science · Cross-listed from physics.optics

Vector beams for real-time monitoring of crystalline symmetry on {\mu}m length scale

Symmetry constrains and determines the physical properties of crystalline solids. Determining crystalline symmetry often requires large-scale diffraction facility and advanced analysis software and therefore cannot be realized with real-time feedback. Alternatively, optical anisotropy has also been exploited for elucidating the rotation, mirror and inversion symmetries of solids on smaller tabletop setups. Second harmonic generation, in particular, has demonstrated a remarkable sensitivity to subtle changes in these symmetries during phase transitions. To access the full nonlinear susceptibility of a crystal in a cryogenic or vacuum environment, angle-by-angle rotation of the scattering plane of an obliquely incident and outgoing beam in co-ordination with their polarization states is required. This typically results in a bulky and wobbly setup, significant feedback latency, and a focal spot size > 20 {\mu}m unsuitable for microscopic samples such as few-layer 2D materials. In this work, we make use of vector beams to realize a non-rotating oblique-incidence setup, demonstrating a real-time (> 10 fps) visualization of crystalline symmetry on a sample area of ~ 2 {\mu}m in diameter. Both the feedback latency and focal spot size represent more than an order of magnitude improvement over previous designs based on a Gaussian beam and mechanically-rotating stages. Here, the use of a vector beam greatly simplifies and reduces the cost of nonlinear optical anisotropy measurements, heralding widespread applications of this approach in both research and industrial settings, for example, for strain monitoring and crystal alignment. Our work may also promote broader integration of structured optical field into solid state and condensed matter research in the future.
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All authors Yongbo Lv, Zidu Yu, Haotian Zhang, Liejia Qian, Hao Chu

Materials Science

Optimization-Based Thickness Estimation and Depth-Resolved FIB-Induced Damage Characterization via Multislice Electron Ptychography

Quantitative electron microscopy requires accurate knowledge of specimen thickness because dynamical scattering strongly affects image contrast and diffraction intensities. In multislice electron ptychography (MEP), specimen thickness is a required input parameter to its forward model, yet the local thickness of a transmission electron microscope (TEM) lamella is often precisely what is unknown. Moreover, thickness is coupled to probe defocus and the number of slices, making its determination from the reconstruction itself nontrivial. Here, we assess whether joint Bayesian optimization of these parameters can provide a physically meaningful estimate of local thickness from four-dimensional scanning transmission electron microscopy (4D-STEM) data. Applied to a wedge-shaped silicon lamella, the optimization reproduced similar local thickness variation measured by electron energy loss spectroscopy (EELS), with a systematic offset of 10-17% relative to the EELS estimates. Using the optimized reconstruction parameters, depth-resolved MEP further separated the crystalline silicon interior from focused ion beam (FIB)-induced amorphous surface layers within the same reconstructed volume. Regions milled at final voltages of 2, 5, 8, and 30 kV yielded amorphous-layer thicknesses of 3.2, 5.0, 7.0, and 26.4 nm, respectively, increasing monotonically with milling voltage and agreeing reasonably with previous cross-sectional measurements. These results show that applying MEP coupled with Bayesian optimization on a single 4D-STEM dataset can provide both local thickness estimates and depth-resolved characterization of FIB-induced damage, offering a route toward more self-consistent, thickness-aware quantitative 4D-STEM analysis.
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All authors Keun-Yeol Park, Chuqiao Shi, Murat Tuna Pamuk, Sooyoung Cheong, Seonyu Lee, Juhui Oh, Yu-Tsun Shao, Celesta S. Chang

Materials Science

Deep learning driven framework for optimization of polycrystalline microstructures under competing strength requirements

Computational design of polycrystalline microstructures for enhanced mechanical performance requires repeated high-fidelity simulations over stochastic morphologies, rendering conventional crystal plasticity finite element (CPFE) approaches prohibitively expensive for optimization. Here, we develop a deep learning-driven framework for optimizing polycrystalline microstructures under competing quasi-static and dynamic performance requirements. A 3D U-Net surrogate maps polycrystalline copper microstructures directly to full-field velocity histories from plate-impact simulations, preserving the spatial and temporal resolution needed to evaluate dynamic performance and interrogate underlying wave interactions and failure mechanisms. The surrogate is coupled with stochastic microstructure generation and derivative-free optimization to efficiently navigate the design space. To monitor surrogate reliability during optimization, we introduce a distribution-consistent reliability region (DCRR) based on maximum mean discrepancy (MMD) to quantify distributional shift from the training data. The framework is demonstrated for multiple design problems, including constrained optimization of spall and yield strengths and inverse design. The optimal designs are validated using CPFE simulations with less than 3% prediction error across all optimization cases, while the surrogate-driven optimization reduces cumulative evaluation time by approximately four orders of magnitude compared with direct CPFE-based optimization. Although demonstrated here for the design of polycrystalline microstructures targeting spall and yield strengths, the framework is broadly applicable to optimization problems where high-fidelity full-field simulations are prohibitively expensive but spatially and temporally resolved response information is essential for evaluating, interpreting, and optimizing candidate designs.
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All authors Ashwini Gupta, Indrashish Saha, Lori Graham-Brady, Tamer A. Zaki

Strongly Correlated Electrons

Inhomogeneous cluster DMFT study on p-n junction Mott gap closing in Hubbard lattice

Mott gap closing induced by an external potential gradient is studied by considering the Hubbard model on a square lattice. Our model consists of hole- and electron-doped domains forming the p-n junction where the on-site potential varies smoothly across the interface. The effect of the potential drop direction, either along square edge or diagonal, is studied by describing the correlation effects of inhomogeneous 2x2 plaquette impurity clusters within a dynamical mean-field theory framework. It is found that the metallic phase is favored over the Mott insulators when the potential drop becomes comparable to the energy eigenvalue difference of an open 2x2 plaquette between the ground state and the first excited state. Given the same associated electric-field strength, the excitation energy is almost independent of the drop direction, which amounts ~0.35t at U=5.8t with the hopping parameter t. Upon insulator-to-metal transition, the correlated metal exhibits a coherent peak at zero energy whose intensity is greater for the drop direction along the square diagonal than along the edge. The main origin is attributed to the preserved degeneracy of two molecular orbitals for the former case, while it undergoes splitting in the energy levels for the latter. Our result is discussed regarding the experimentally measured Mott gap closing thresholds.
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All authors Florian Brette, Eunjae Jeong, Hongchul Choi, Ji Hoon Shim, Geunsik Lee

Other Condensed Matter · Cross-listed from physics.optics

Compact Fully Integrated Alignment-Free and Linearly Polarized Ho$^{3+}$ Single-Frequency Waveguide Laser

We report, for the first time, a fully integrated Ho$^{3+}$-doped fluoride glass waveguide laser incorporating a femtosecond laser-inscribed waveguide and waveguide Bragg grating. The compact 12.4 mm cavity achieves stable single-frequency lasing at 2062.21 nm with a line width of better than 5 MHz. The laser emits linearly polarized light, which is efficiently delivered through an SM1950 single-mode fiber. This alignment-free architecture provides a compact and robust platform for integrated mid-infrared single-frequency laser sources.
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All authors Jeswin Jacob, T Toney Fernandez, Dale Otten, Ori Henderson-Sapir, 3 Karen Privat, David Lancaster

Materials Science · Cross-listed from cs.LG

An extended deep energy method for thermo-mechanical crack propagation

Thermo-mechanical fracture couples transient heat conduction on a cracked domain with a crack that grows as the temperature and the displacement evolve. Neural energy solvers have been proposed for phase-field fracture and later extended to represent a sharp crack through the network input, but heat conduction on the cracked domain and crack propagation under the resulting thermal stresses have not yet been treated together in these solvers. We present an extended deep energy method for thermo-mechanical crack propagation in which the crack remains a sharp polyline. Two networks represent the temperature and the displacement and receive the crack through a scalar embedding function, discontinuous across the crack and smooth elsewhere, so that both fields can jump across it without a regularization length, and the displacement is enriched near the tip by the Williams expansion with trainable amplitudes. The two fields are obtained by minimizing an incremental conduction functional and the thermoelastic potential energy in a staggered sequence, with Monte Carlo integration on points stratified over background elements, densified near the tip and redrawn during training. The stress intensity factors are extracted by the interaction integral with the area term of Wilson and Yu and checked by a sweep of the contour radius, and the crack advances at the maximum hoop stress angle when the energy release rate of the kink reaches the critical value at the crack-tip temperature. On a stationary thermal edge crack the extracted stress intensity factor agrees with the published value to 0.11%, in a functionally graded shear test initiation agrees with an independent sharp-crack finite element solution to within one load step, and on a notched cruciform specimen the crack paths follow the published solutions under mechanical, thermal and combined loading.
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All authors Han Zhang, Mehrisadat Makki Alamdari, Babak Shahbodagh, Mohammad Vahab, Cosmin Anitescu, Timon Rabczuk, Elena Atroshchenko

Quantum Gases

Quench dynamics and quantum flutter properties of one-dimensional attractive single-spin flipped Fermi gases

Impurity nonequilibrium dynamics in quantum many-body systems is a frontier subject in ultracold-atom physics, which helps uncover microscopic mechanisms of polaron and collective excitation phenomena. Although repulsive interacting systems have been extensively investigated, attractive-interaction dynamics lacks systematic studies owing to intricate couplings among different states. We study a one-dimensional ideal Fermi gas containing an attractive spin-down impurity with initial momentum and analyze time evolution of interspin two-body correlations and impurity momentum. Using exact Bethe ansatz solutions, we simplify correlation matrix elements to finite sums for efficient calculations of eigenstate occupations and long-time dynamical evolution. In the weakly attractive regime, bound-state features appear when the total momentum is below or equal to the Fermi momentum, while mixed oscillatory behaviors arise at larger total momentum. The strongly attractive regime shows locally bound-state dominated dynamics with localized correlation peaks and scattering-induced Friedel-like oscillations. We characterize quantum flutter, the periodic oscillation of impurity momentum, and obtain consistent critical chemical potential values of the impurity via four independent Bethe ansatz approaches. This work clarifies quench dynamics and quantum flutter under attractive interactions, improves the understanding of nonequilibrium quantum many-body properties, and provides theoretical support for relevant ultracold-atom impurity experiments.
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Other Condensed Matter · Cross-listed from quant-ph

Non-Hermitian Cooperation Induced Chern Insulator

Conventional Chern insulators rely on breaking time-reversal symmetry via magnetic fields or synthetic gauge fields. Here we introduce a fundamentally different paradigm: a static lattice without any gauge field becomes a Chern insulator solely through the cooperation of two non-Hermitian ingredients: on-site loss and non-reciprocal coupling. Neither effect alone suffices; only their synergy opens a topological gap and gives rise to robust chiral edge states with a nonzero Chern number. The underlying mechanism originates from a non-Hermitian chiral molecule formed by the lossy sites, whose dynamically dominant mode carries an orbital angular momentum that effectively generates a synthetic flux after the fast-decaying degrees of freedom are eliminated. Our results establish non-Hermitian cooperation as a versatile resource for inducing Chern topology without external fields or temporal modulations, opening a new route to topological phases in open classical and quantum systems.
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All authors Weiwei Zhu, Bingbing Wang, Mengxiang Xie, Hong-yu Zou, Yang Long, Hong-xiang Sun, Haoran Xue, Jie Ren