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Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

Physical Review B 2025年第9期111卷 094113-094113页

作者： Pinchen Xie Yixiao Chen Weinan E Roberto Car Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA AI for Science Institute Beijing China and Center for Machine Learning Research and School of Mathematical Sciences Peking University Beijing China

We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium across the phase transition. We find that the emergence and disappearance of the macroscopic polarization is driven by dipolar switching at the nanometer scale. We also computed the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. Often, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction experiments. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation associated with thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases.

关键词： Ferroelectricity

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Modeling Neural Activity with Conditionally Linear Dynamical Systems

arXiv

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arXiv 2025年

作者： Geadah, Victor Nejatbakhsh, Amin Lipshutz, David Pillow, Jonathan W. Williams, Alex H. Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Center for Computational Neuroscience Flatiron Institute New York CityNY United States Department of Neuroscience Baylor College of Medicine HoustonTX United States Princeton Neuroscience Institute PrincetonNJ United States Center for Neural Science New York University New York CityNY United States

Neural population activity exhibits complex, nonlinear dynamics, varying in time, over trials, and across experimental conditions. Here, we develop Conditionally Linear Dynamical System (CLDS) models as a general-purpose method to characterize these dynamics. These models use Gaussian Process (GP) priors to capture the nonlinear dependence of circuit dynamics on task and behavioral variables. Conditioned on these covariates, the data is modeled with linear dynamics. This allows for transparent interpretation and tractable Bayesian inference. We find that CLDS models can perform well even in severely data-limited regimes (e.g. one trial per condition) due to their Bayesian formulation and ability to share statistical power across nearby task conditions. In example applications, we apply CLDS to model thalamic neurons that nonlinearly encode heading direction and to model motor cortical neurons during a cued reaching task. © 2025, CC BY.

关键词： Neurons

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Anomalous suppression of large-scale density fluctuations in classical and quantum spin liquids

arXiv

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arXiv 2025年

作者： Chen, Duyu Samajdar, Rhine Jiao, Yang Torquato, Salvatore Materials Research Laboratory University of California Santa BarbaraCA93106 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Center for Theoretical Science Princeton University PrincetonNJ08544 United States Materials Science and Engineering Arizona State University TempeAZ85287 United States Department of Physics Arizona State University TempeAZ85287 United States Department of Chemistry Princeton University PrincetonNJ08544 United States Princeton Materials Institute Princeton University PrincetonNJ08540 United States Program in Applied and Computational Mathematics PrincetonNJ08544 United States

Classical spin liquids (CSLs) are intriguing states of matter that do not exhibit long-range magnetic order and are characterized by an extensive ground-state degeneracy. Adding quantum fluctuations, which induce dynamics between these different classical ground states, can give rise to quantum spin liquids (QSLs). QSLs are highly entangled quantum phases of matter characterized by fascinating emergent properties, such as fractionalized excitations and topological order. One such exotic quantum liquid is the Z2 QSL, which can be regarded as a resonating valence bond (RVB) state formed from superpositions of dimer coverings of an underlying lattice. In this work, we unveil a hidden large-scale structural property of archetypal CSLs and QSLs known as hyperuniformity, i.e., normalized infinite-wavelength density fluctuations are completely suppressed in these systems. In particular, we first demonstrate that classical ensembles of close-packed dimers and their corresponding quantum RVB states are perfectly hyperuniform in general. Subsequently, we focus on a ruby-lattice spin liquid that was recently realized in a Rydberg-atom quantum simulator, and show that the QSL remains effectively hyperuniform even in the presence of a finite density of spinon and vison excitations, as long as the dimer constraint is still largely preserved. Moreover, we demonstrate that metrics based on the framework of hyperuniformity can be used to distinguish the QSL from other proximate quantum phases. These metrics can help identify potential QSL candidates, which can then be further analyzed using more advanced, computationally-intensive quantum numerics to confirm their status as true QSLs. © 2025, CC BY-NC-ND.

关键词： Quantum entanglement

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From Dyson models to many-body quantum chaos

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Physical Review B 2025年第3期111卷 035147-035147页

作者： Alexei Andreanov Matteo Carrega Jeff Murugan Jan Olle Dario Rosa Ruth Shir Center for Theoretical Physics of Complex Systems Institute for Basic Science (IBS) Daejeon 34126 Korea Basic Science Program Korea University of Science and Technology (UST) Daejeon 34113 Korea CNR-SPIN Via Dodecaneso 33 16146 Genova Italy The Laboratory for Quantum Gravity & Strings Department of Mathematics and Applied Mathematics University of Cape Town Cape Town 7701 South Africa The National Institute for Theoretical and Computational Sciences Private Bag X1 Matieland 7602 South Africa Max Planck Institute for the Science of Light 91058 Erlangen Germany ICTP South American Institute for Fundamental Research Instituto de Física Teórica UNESP—University of Estadual Paulista Rua Dr. Bento Teobaldo Ferraz 271 01140-070 São Paulo SP Brazil Department of Physics and Materials Science University of Luxembourg L-1511 Luxembourg Luxembourg

A deep understanding of the mechanisms underlying many-body quantum chaos is one of the big challenges in contemporary theoretical physics. We tackle this problem in the context of a set of perturbed quadratic Sachdev-Ye-Kitaev (SYK) Hamiltonians defined on graphs. This allows us to disentangle the geometrical properties of the underlying single-particle problem and the importance of the interaction terms, showing that the former is the dominant feature ensuring the single-particle to many-body chaotic transition. Our results are verified numerically with state-of-the-art numerical techniques, capable of extracting eigenvalues in a desired energy window of very large Hamiltonians. Our approach essentially provides a new way of viewing many-body chaos from a single-particle perspective.

关键词： Quantum chaos

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Correlations in interacting electron liquids: Many-body statistics and hyperuniformity

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Physical Review B 2024年第10期110卷 104201页

作者： Haina Wang Rhine Samajdar Salvatore Torquato Department of Chemistry Department of Physics Princeton Center for Theoretical Science Princeton Materials Institute Program in Applied and Computational Mathematics

Disordered hyperuniform many-body systems are exotic states of matter with novel optical, transport, and mechanical properties. These systems are characterized by an anomalous suppression of large-scale density fluctuations compared to ordinary liquids. The structure factor of disordered hyperuniform systems often obeys the scaling relation S(k)∼Bkα with B,α>0 in the limit k→0. Ground states of d-dimensional free fermionic gases, which are fundamental models for many metals and semiconductors, are key examples of quantum disordered hyperuniform states with important connections to random matrix theory. However, the effects of electron-electron interactions as well as the polarization of the electron liquid on hyperuniformity have not been explored thus far. In this paper, we systematically address these questions by deriving the analytical small-k behaviors (and, associated, α and B) of the total and spin-resolved structure factors of quasi-one-dimensional, two-dimensional, and three-dimensional electron liquids for varying polarizations and interaction parameters. We validate that these equilibrium disordered ground states are hyperuniform, as dictated by the fluctuation-compressibility relation. Interestingly, free fermions, partially polarized interacting fermions, and fully polarized interacting fermions are characterized by different values of the small-k scaling exponent α and coefficient B. In particular, partially polarized fermionic liquids exhibit a unique form of multihyperuniformity, in which the net configuration exhibits a stronger form of hyperuniformity (i.e., larger α) than each individual spin component. The detailed theoretical analysis of such small-k behaviors enables the construction of corresponding equilibrium classical systems under effective one- and two-body interactions that mimic the pair statistics of quantum electron liquids. Our paper thus reveals that highly unusual hyperuniform and multihyperuniform states can be achieved in simple

关键词： Electronic structure Quantum many-body systems Two-dimensional electron gas

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Threshold and decay properties of transient isolated turbulent band in plane Couette flow

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applied mathematics and Mechanics(English Edition) 2019年第10期40卷 1449-1456页

作者： Jianzhou LU Jianjun TAO Weitao ZHOU Xiangming XIONG CAPT-HEDPS SKLTCS Collaborative Innovation Center of IFSA Department of Mechanics and Engineering Science College of Engineering Peking University Beijing 100871 China The Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 U. S.A.

By direct numerical simulations of the plane Couette flow (PCF) in a large computational domain, it is shown that an isolated turbulent band decays monotonically at low Reynolds numbers but experiences transient growth before the eventual relaminarization at moderate Reynolds numbers. The lower bound Reynolds number of the transient-growth regime is determined as 286. The width, length, and tilt angle of the iso- lated band structure are defined based on the disturbance kinetic energy in the mid-plane, and the geometric characteristics of the band can be described with a tilted rectangle. It is illustrated that before its eventual fragmentation, the isolated turbulent band decays in a style of longitudinal contraction, where the center, width, and tilt angle of the band keep almost constant but the band length contracts with a statistically constant velocity.

关键词： plane Couette flow (PCF) subcritical transition turbulent band

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Ordered and disordered stealthy hyperuniform point patterns across spatial dimensions

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Physical Review Research 2024年第3期6卷 033260页

作者： Peter K. Morse Paul J. Steinhardt Salvatore Torquato Department of Chemistry Department of Physics Princeton Institute of Materials Princeton Center for Theoretical Science Program in Applied and Computational Mathematics

In previous work [Phys. Rev. X 5, 021020 (2015)] it was shown that stealthy hyperuniform systems can be regarded as hard spheres in Fourier space in the sense that the structure factor is exactly zero in a spherical region around the origin in analogy with the pair-correlation function of real-space hard spheres. While this earlier work focused on spatial dimensions d=1–4, here we extend the analysis to higher dimensions in order to make connections to high-dimensional sphere packings and the mean-field theory of glasses. We exploit this correspondence to confirm that the densest Fourier-space hard-sphere system is that of a Bravais lattice in contrast to real-space hard spheres, whose densest configuration is conjectured to be disordered. In passing, we give a concise form for the position of the first Bragg peak. We also extend the virial series previously suggested for disordered stealthy hyperuniform systems to higher dimensions in order to predict spatial decorrelation as a function of dimension. This prediction is then borne out by numerical simulations of disordered stealthy hyperuniform ground states in dimensions d=2–8, which have only recently been made possible due to a highly parallelized algorithm.

关键词： Classical statistical mechanics Disordered systems

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An Iterative Thresholding Method for the Minimum Compliance Problem

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Communications in computational Physics 2023年第4期33卷 1189-1216页

作者： Luyu Cen Wei Hu Dong Wang Xiaoping Wang Department of Mathematics Hong Kong University of Science and TechnologyClear Water BayKowloonHong KongChina The Program in Applied and Computational Mathematics Princeton UniversityPrincetonNew JerseyUSA School of Science and Engineering The Chinese University of Hong KongShenzhenGuangdong 518172China Shenzhen International Center for Industrial and Applied Mathematics Shenzhen Research Institute of Big DataGuangdong 518172China

In this paper,we propose a simple energy decaying iterative thresholding algorithm to solve the two-phase minimum compliance *** material domain is implicitly represented by its characteristic function,and the problem is formulated into a minimization problem by the principle of minimum complementary *** prove that the energy is decreasing in each *** effective continuation schemes are proposed to avoid trapping into the local *** results on 2D isotropic linear material demonstrate the effectiveness of the proposed methods.

关键词： Minimum compliance convolution thresholding linear elasticity

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Densest local sphere-packing diversity. II. Application to three dimensions

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Physical Review E 2011年第1期83卷 011304-011304页

作者： Adam B. Hopkins Frank H. Stillinger Salvatore Torquato Department of Chemistry and Department of Physics Princeton Center for Theoretical Science Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

The densest local packings of N three-dimensional identical nonoverlapping spheres within a radius Rmin(N) of a fixed central sphere of the same size are obtained for selected values of N up to N=1054. In the predecessor to this paper [A. B. Hopkins, F. H. Stillinger, and S. Torquato, Phys. Rev. E 81, 041305 (2010)], we described our method for finding the putative densest packings of N spheres in d-dimensional Euclidean space Rd and presented those packings in R2 for values of N up to N=348. Here we analyze the properties and characteristics of the densest local packings in R3 and employ knowledge of the Rmin(N), using methods applicable in any d, to construct both a realizability condition for pair correlation functions of sphere packings and an upper bound on the maximal density of infinite sphere packings. In R3, we find wide variability in the densest local packings, including a multitude of packing symmetries such as perfect tetrahedral and imperfect icosahedral symmetry. We compare the densest local packings of N spheres near a central sphere to minimal-energy configurations of N+1 points interacting with short-range repulsive and long-range attractive pair potentials, e.g., 12–6 Lennard-Jones, and find that they are in general completely different, a result that has possible implications for nucleation theory. We also compare the densest local packings to finite subsets of stacking variants of the densest infinite packings in R3 (the Barlow packings) and find that the densest local packings are almost always most similar as measured by a similarity metric, to the subsets of Barlow packings with the smallest number of coordination shells measured about a single central sphere, e.g., a subset of the fcc Barlow packing. Additionally, we observe that the densest local packings are dominated by the dense arrangement of spheres with centers at distance Rmin(N). In particular, we find two “maracas” packings at N=77 and N=93, each consisting of a few unjammed sphere

关键词： DENSITY functionals SPHERES MATHEMATICAL models EUCLIDEAN metric CORRELATION (Statistics) SYMMETRY

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Critical slowing down and hyperuniformity on approach to jamming

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Physical Review E 2016年第1期94卷 012902-012902页

作者： Steven Atkinson Ge Zhang Adam B. Hopkins Salvatore Torquato Department of Chemistry Department of Physics Princeton Center for Theoretical Science Program of Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

Hyperuniformity characterizes a state of matter that is poised at a critical point at which density or volume-fraction fluctuations are anomalously suppressed at infinite wavelengths. Recently, much attention has been given to the link between strict jamming (mechanical rigidity) and (effective or exact) hyperuniformity in frictionless hard-particle packings. However, in doing so, one must necessarily study very large packings in order to access the long-ranged behavior and to ensure that the packings are truly jammed. We modify the rigorous linear programming method of Donev et al. [J. Comput. Phys. 197, 139 (2004)] in order to test for jamming in putatively collectively and strictly jammed packings of hard disks in two dimensions. We show that this rigorous jamming test is superior to standard ways to ascertain jamming, including the so-called “pressure-leak” test. We find that various standard packing protocols struggle to reliably create packings that are jammed for even modest system sizes of N≈103 bidisperse disks in two dimensions; importantly, these packings have a high reduced pressure that persists over extended amounts of time, meaning that they appear to be jammed by conventional tests, though rigorous jamming tests reveal that they are not. We present evidence that suggests that deviations from hyperuniformity in putative maximally random jammed (MRJ) packings can in part be explained by a shortcoming of the numerical protocols to generate exactly jammed configurations as a result of a type of “critical slowing down” as the packing's collective rearrangements in configuration space become locally confined by high-dimensional “bottlenecks” from which escape is a rare event. Additionally, various protocols are able to produce packings exhibiting hyperuniformity to different extents, but this is because certain protocols are better able to approach exactly jammed configurations. Nonetheless, while one should not generally expect exact hyperuniformity for d

关键词： Granular materials Packing & jamming problems

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