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arXiv 2022年

作者： Philcox, Oliver H.E. Torquato, Salvatore Department of Astrophysical Sciences Princeton University PrincetonNJ08540 United States School of Natural Sciences Institute for Advanced Study 1 Einstein Drive PrincetonNJ08540 United States Center for Theoretical Physics Department of Physics Columbia University New YorkNY10027 United States Simons Foundation New YorkNY10010 United States Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States

The studies of disordered heterogeneous media and galaxy cosmology share a common goal: analyzing the disordered distribution of particles and/or building blocks at ‘microscales’ to predict physical properties of the medium at ‘macroscales’, whether it be a liquid, colloidal suspension, composite material, galaxy cluster, or entire Universe. The theory of disordered heterogeneous media provides an array of theoretical and computational techniques to characterize a wide class of complex material microstructures. In this work, we apply them to describe the disordered distributions of galaxies obtained from recent suites of dark matter simulations. We focus on the determination of lower-order correlation functions, ‘void’ and ‘particle’ nearest-neighbor functions, certain cluster statistics, pair-connectedness functions, percolation properties, and a scalar order metric to quantify the degree of order. Compared to analogous homogeneous Poisson and typical disordered systems, the cosmological simulations exhibit enhanced large-scale clustering and longer tails in the void and particle nearest-neighbor functions, due to the presence of quasi-long-range correlations imprinted by early Universe physics, with a minimum particle separation far below the mean nearest-neighbor distance. On large scales, the system appears ‘hyperuniform’, as a result of primordial density fluctuations, whilst on the smallest scales, the system becomes almost ‘antihyperuniform’, as evidenced by its number variance. Additionally, via a finite scaling analysis, we compute the percolation threshold of the galaxy catalogs, finding this to be significantly lower than for Poisson realizations (at reduced density ηc = 0.25 in our fiducial analysis compared to ηc = 0.34), with strong dependence on the mean density;this is consistent with the observation that the galaxy distribution contains voids of up to 50% larger radius. However, the two sets of simulations appear to share the same fractal dimension

关键词： Galaxies

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Characterization of void space, large-scale structure, and transport properties of maximally random jammed packings of superballs

arXiv

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arXiv 2021年

作者： Maher, Charles Emmett Stillinger, Frank H. Torquato, Salvatore Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Dense, disordered packings of particles are useful models of low-temperature amorphous phases of matter, biological systems, granular media, and colloidal systems. The study of dense packings of nonspherical particles enables one to ascertain how rotational degrees of freedom affect packing behavior. Here, we study superballs, a large family of deformations of the sphere, defined in three dimensions by |x1|2p + |x2|2p + |x3|2p ≤ 1, where p ∈ (0, ∞) is a deformation parameter indicating to what extent the shape deviates from a sphere. As p increases from the sphere point (p = 1), the superball tends to a cuboidal shape and approaches a cube in the p → ∞ limit. As p → 0.5, it approaches an octahedron, becomes a concave body with octahedral symmetry for p ¯) vary nonanalytically as p diverges from unity. Here, we use an event-driven molecular dynamics algorithm to produce MRJ superball packings with 0.85 ≤ p ≤ 1.50. To supplement the previous work on such packings, we characterize their large-scale structure by examining the behaviors of their structure factors S(Q) and spectral densities χV (Q), as the wave number Q tends to zero, and find that these packings are effectively hyperuniform for all values of p examined. We show that the mean width w¯ is a useful length scale to make distances dimensionless in order to compare systematically superballs of different shape. Moreover, we compute the complementary cumulative pore-size distribution F (δ) and find that the pore sizes tend to decrease as |1 − p| increases. From F (δ), we estimate how the fluid permeability, mean survival time, and principal diffusion relaxation time vary as a function of p. Additionally, we compute the diffusion "spreadability" S(t) [Torquato, Phys. Rev. E, 104, 054102, (2021)] of these packings and find that the long-time power-law scaling indicates these packings are hyperuniform with a small-Q power law scaling of the spectral density χV (Q) ∼ Qα with an exponent α that ranges from 0.64 at th

关键词： Spheres

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Critical pore radius and transport properties of disordered hard- and overlapping-sphere models

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Physical Review E 2021年第1期104卷 014127-014127页

作者： Michael A. Klatt Robert M. Ziff Salvatore Torquato Department of Physics Princeton University Princeton New Jersey 08544 USA Institut für Theoretische Physik FAU Erlangen-Nürnberg Staudtstr. 7 91058 Erlangen Germany Center for the Study of Complex Systems and Department of Chemical Engineering University of Michigan Ann Arbor Michigan 48109 USA Department of Chemistry Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Transport properties of porous media are intimately linked to their pore-space microstructures. We quantify geometrical and topological descriptors of the pore space of certain disordered and ordered distributions of spheres, including pore-size functions and the critical pore radius δc. We focus on models of porous media derived from maximally random jammed sphere packings, overlapping spheres, equilibrium hard spheres, quantizer sphere packings, and crystalline sphere packings. For precise estimates of the percolation thresholds, we use a strict relation of the void percolation around sphere configurations to weighted bond percolation on the corresponding Voronoi networks. We use the Newman-Ziff algorithm to determine the percolation threshold using universal properties of the cluster size distribution. The critical pore radius δc is often used as the key characteristic length scale that determines the fluid permeability k. A recent study [Torquato, Adv. Wat. Resour. 140, 103565 (2020)] suggested for porous media with a well-connected pore space an alternative estimate of k based on the second moment of the pore size 〈δ2〉, which is easier to determine than δc. Here, we compare δc to the second moment of the pore size 〈δ2〉, and indeed confirm that, for all porosities and all models considered, δc2 is to a good approximation proportional to 〈δ2〉. However, unlike 〈δ2〉, the permeability estimate based on δc2 does not predict the correct ranking of k for our models. Thus, we confirm 〈δ2〉 to be a promising candidate for convenient and reliable estimates of the fluid permeability for porous media with a well-connected pore space. Moreover, we compare the fluid permeability of our models with varying degrees of order, as measured by the τ order metric. We find that (effectively) hyperuniform models tend to have lower values of k than their nonhyperuniform counterparts. Our findings could facilitate the design of porous media with desirable transport properties via targete

关键词： Geophysical networks Materials Patterns in complex systems

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Modeling subgrid-scale forces by spatial artificial neural networks in large eddy simulation of turbulence

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Physical Review Fluids 2020年第5期5卷 054606-054606页

作者： Chenyue Xie Jianchun Wang Weinan E Shenzhen Key Laboratory of Complex Aerospace Flows Center for Complex Flows and Soft Matter Research Department of Mechanics and Aerospace Engineering Southern University of Science and Technology Shenzhen 518055 People's Republic of China Department of Mathematics Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Spatial artificial neural network (ANN) models are developed for subgrid-scale (SGS) forces in the large eddy simulation (LES) of turbulence. The input features are based on the first-order derivatives of the filtered velocity field at different spatial locations. The correlation coefficients of SGS forces predicted by the spatial artifical neural network (SANN) models with reasonable spatial stencil geometry can be made larger than 0.99 in an a priori analysis, and the relative error of SGS forces can be made smaller than 15%, much smaller than that of the traditional gradient model. In a posteriori analysis, a detailed comparison is made on the results of LES using the SANN model, implicit large eddy simulation (ILES), the dynamic Smagorinsky model (DSM), and the dynamic mixed model (DMM) at grid resolution of 643. It is shown that the SANN model performs better than the ILES, DSM, and DMM models in the prediction of the spectrum and other statistical properties of the velocity field, as well as the instantaneous flow structures. These results suggest that artificial neural network with consideration of spatial characteristics is a very effective tool for developing advanced SGS models in LES of turbulence.

关键词： Compressible flows Turbulence Artificial neural networks

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Gap sensitivity reveals universal behaviors in optimized photonic crystal and disordered networks

arXiv

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arXiv 2021年

作者： Klatt, Michael Andreas Steinhardt, Paul J. Torquato, Salvatore Department of Physics Princeton University PrincetonNJ08544 United States Institut für Theoretische Physik University of Erlangen-Nürnberg Staudtstr. 7 Erlangen91058 Germany Department of Chemistry Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Through an extensive series of high-precision numerical computations of the optimal complete photonic band gap (PBG) as a function of dielectric contrast α for a variety of crystal and disordered heterostructures, we reveal striking universal behaviors of the gap sensitivity S(α) ≡ d∆(α)/dα, the first derivative of the optimal gap-to-midgap ratio ∆(α). In particular, for all our crystal networks, S(α) takes a universal form that is well approximated by the analytic formula for a one-dimensional quarter-wave stack, SQWS(α). Even more surprisingly, the values of S(α) for our disordered networks converge to SQWS(α) for sufficiently large α. A deeper understanding of the simplicity of this universal behavior may provide fundamental insights about PBG formation and guidance in the design of novel photonic *** Codes 78A48, 78M50 (Primary) 82D25, 82D30, 52C99 (Secondary) © 2021, CC BY-SA.

关键词： Photonic band gap

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Biases in Inverse Ising Estimates of Near-Critical Behaviour

arXiv

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arXiv 2023年

作者： Kloucek, Maximilian B. Machon, Thomas Kajimura, Shogo Royall, C. Patrick Masuda, Naoki Turci, Francesco H.H. Wills Laboratory School of Physics University of Bristol Bristol United Kingdom Bristol Centre for Functional Nanomaterials University of Bristol Bristol United Kingdom Faculty of Information and Human Sciences Kyoto Institute of Technology Kyoto606-8585 Japan Gulliver UMR CNRS 7083 ESPCI Paris Université PSL Paris75005 France Department of Mathematics State University of New York BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo BuffaloNY14260-5030 United States

Inverse Ising inference allows pairwise interactions of complex binary systems to be reconstructed from empirical correlations. Typical estimators used for this inference, such as Pseudo-likelihood maximization (PLM), are biased. Using the Sherrington-Kirkpatrick (SK) model as a benchmark, we show that these biases are large in critical regimes close to phase boundaries, and may alter the qualitative interpretation of the inferred model. In particular, we show that the small-sample bias causes models inferred through PLM to appear closer-to-criticality than one would expect from the data. Data-driven methods to correct this bias are explored and applied to a functional magnetic resonance imaging (fMRI) dataset from neuroscience. Our results indicate that additional care should be taken when attributing criticality to real-world datasets. Copyright © 2023, The Authors. All rights reserved.

关键词： Criticality (nuclear fission)

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Manifestations of metastable criticality in the long-range structure of model water glasses

arXiv

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arXiv 2021年

作者： Gartner, Thomas E. Torquato, Salvatore Car, Roberto Debenedetti, Pablo G. Department of Chemistry Princeton University PrincetonNJ United States Department of Physics Princeton University PrincetonNJ United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ United States Department of Chemical and Biological Engineering Princeton University PrincetonNJ United States

Much attention has been devoted to water’s metastable phase behavior, including polyamorphism (multiple amorphous solid phases), and the hypothesized liquid-liquid transition and associated critical point. However, the possible relationship between these phenomena remains incompletely understood. Using molecular dynamics simulations of the realistic TIP4P/2005 model, we found a striking signature of the liquid-liquid critical point in the structure of water glasses, manifested as a pronounced increase in long-range density fluctuations at pressures proximate to the critical pressure. By contrast, these signatures were absent in glasses of two model systems that lack a critical point. We also characterized the departure from equilibrium upon vitrification via the non-equilibrium index;water-like systems exhibited a strong pressure dependence in this metric, whereas simple liquids did not. These results reflect a surprising relationship between the metastable equilibrium phenomenon of liquid-liquid criticality and the non-equilibrium structure of glassy water, with implications for our understanding of water phase behavior and glass physics. Our calculations suggest a possible experimental route to probing the existence of the liquid-liquid transition in water and other fluids. © 2021, CC BY.

关键词： Criticality (nuclear fission)

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Phase transitions in the frustrated Ising ladder with stoquastic and nonstoquastic catalysts

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Physical Review Research 2021年第4期3卷 043013-043013页

作者： Kabuki Takada Shigetoshi Sota Seiji Yunoki Bibek Pokharel Hidetoshi Nishimori Daniel A. Lidar Department of Physics Tokyo Institute of Technology Yokohama Kanagawa 226-8503 Japan Computational Materials Science Research Team RIKEN Center for Computational Science (R-CCS) Kobe Hyogo 650-0047 Japan Computational Condensed Matter Physics Laboratory RIKEN Cluster for Pioneering Research (CPR) Wako Saitama 351-0198 Japan Computational Quantum Matter Research Team RIKEN Center for Emergent Matter Science (CEMS) Wako Saitama 351-0198 Japan Department of Physics University of Southern California Los Angeles California 90089 USA Center for Quantum Information Science & Technology University of Southern California Los Angeles California 90089 USA Institute of Innovative Research Tokyo Institute of Technology Yokohama Kanagawa 226-8503 Japan Graduate School of Information Sciences Tohoku University Sendai Miyagi 980-8579 Japan RIKEN Interdisciplinary Theoretical and Mathematical Sciences Program (iTHEMS) Wako Saitama 351-0198 Japan Department of Electrical & Computer Engineering and Department of Chemistry University of Southern California Los Angeles California 90089 USA

The role of nonstoquasticity in the field of quantum annealing and adiabatic quantum computing is an actively debated topic. We study a strongly-frustrated quasi-one-dimensional quantum Ising model on a two-leg ladder to elucidate how a first-order phase transition with a topological origin is affected by interactions of the ±XX-type. Such interactions are sometimes known as stoquastic (negative sign) and nonstoquastic (positive sign) “catalysts”. Carrying out a symmetry-preserving real-space renormalization group analysis and extensive density-matrix renormalization group computations, we show that the phase diagrams obtained by these two methods are in qualitative agreement with each other and reveal that the first-order quantum phase transition of a topological nature remains stable against the introduction of both XX-type catalysts. This is the first study of the effects of nonstoquasticity on a first-order phase transition between topologically distinct phases. Our results indicate that nonstoquastic catalysts are generally insufficient for removing topological obstacles in quantum annealing and adiabatic quantum computing.

关键词： Adiabatic quantum optimization Phase transitions by order Quantum spin models Density matrix renormalization group Renormalization group

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Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials

arXiv

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arXiv 2021年

作者： Zhang, Chunyi Tang, Fujie Chen, Mohan Zhang, Linfeng Qiu, Diana Y. Perdew, John P. Klein, Michael L. Wu, Xifan Department of Physics Temple University PhiladelphiaPA19122 United States HEDPS Center for Applied Physics and Technology College of Engineering Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Department of Chemistry Temple University PhiladelphiaPA19122 United States Institute for Computational Molecular Science Temple University PhiladelphiaPA19122 United States

Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric-isothermal ensemble. In order to generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water towards the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. © 2021, CC BY.

关键词： Deep neural networks

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Local number fluctuations in hyperuniform and nonhyperuniform systems: Higher-order moments and distribution functions

arXiv

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arXiv 2020年

作者： Torquato, Salvatore Kim, Jaeuk Klatt, Michael A. Department of Physics Princeton University PrincetonNJ08544 United States Department of Chemistry Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

The local number variance σ2(R) associated with a spherical sampling window of radius R enables a classification of many-particle systems in d-dimensional Euclidean space Rd according to the degree to which large-scale density fluctuations are suppressed, resulting in a demarcation between hyperuniform and nonhyperuniform phyla. To more completely characterize density fluctuations, we carry out an extensive study of higher-order moments or cumulants, including the skewness γ1(R), excess kurtosis γ2(R) and the corresponding probability distribution function P[N(R)] of a large family of models across the first three space dimensions, including both hyperuniform and nonhyperuniform systems with varying degrees of short- and long-range order. To carry out this comprehensive program, we derive new theoretical results that apply to general point processes and conduct high-precision numerical studies. Specifically, we derive explicit closed-form integral expressions for γ1(R) and γ2(R) that encode structural information up to three-body and four-body correlation functions, respectively. We also derive rigorous bounds on γ1(R), γ2(R) and P[N(R)] for general point processes and corresponding exact results for general packings of identical spheres. High-quality simulation data for γ1(R), γ2(R) and P[N(R)] are generated for each model. We also ascertain the proximity of P[N(R)] to the normal distribution via a novel Gaussian "distance" metric l2(R). Among all models, the convergence to a central limit theorem (CLT) is generally fastest for the disordered hyperuniform processes such that γ1(R) ∼ l2(R) ∼ R-(d+1)/2 and γ2(R) ∼ R-(d+1) for large R. The convergence to a CLT is slower for standard nonhyperuniform models and slowest for the "antihyperuniform" model studied here. We prove that one-dimensional hyperuniform systems of class I or any d-dimensional lattice cannot obey a CLT. Remarkably, we discovered that the gamma distribution provides a good approximation to P[N(R)] for

关键词： Higher order statistics

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