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Deep neural network for the dielectric response of insulators

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Physical Review B 2020年第4期102卷 041121(R)-041121(R)页

作者： Linfeng Zhang Mohan Chen Xifan Wu Han Wang Weinan E Roberto Car Department of Chemistry Department of Physics Program in Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

We introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab initio density functional theory, wherein the electronic centers are uniquely assigned by the maximally localized Wannier functions. When combined with the deep potential model of the atomic potential energy surface, the scheme predicts the dielectric response of insulators for trajectories inaccessible to direct ab initio simulation. The scheme is nonperturbative and can capture the response of a mutating chemical environment. We demonstrate the approach by calculating the infrared spectra of liquid water at standard conditions, and of ice under extreme pressure, when it transforms from a molecular to an ionic crystal.

关键词： Electric polarization Electrical properties Electronic structure Ferroelectrics Liquids Piezoelectrics Density functional theory First-principles calculations Machine learning Molecular dynamics Multiscale modeling Wannier function methods

Optimized Large Hyperuniform Binary Colloidal Suspensions in Two Dimensions

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Physical Review Letters 2020年第6期125卷 068002-068002页

作者： Zheng Ma Enrique Lomba Salvatore Torquato Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

The creation of disordered hyperuniform materials with extraordinary optical properties (e.g., large complete photonic band gaps) requires a capacity to synthesize large samples that are effectively hyperuniform down to the nanoscale. Motivated by this challenge, we propose a feasible equilibrium fabrication protocol using binary paramagnetic colloidal particles confined in a 2D plane. The strong and long-ranged dipolar interaction induced by a tunable magnetic field is free from screening effects that attenuate long-ranged electrostatic interactions in charged colloidal systems. Specifically, we numerically find a family of optimal size ratios that makes the two-phase system effectively hyperuniform. We show that hyperuniformity is a general consequence of low isothermal compressibilities, which makes our protocol suitable to treat more general systems with other long-ranged interactions, dimensionalities, and/or polydispersity. Our methodology paves the way to synthesize large photonic hyperuniform materials that function in the visible to infrared range and hence may accelerate the discovery of novel photonic materials.

关键词： Applications of soft matter Colloids Disordered systems

Preface: Proceedings of the International Conference on Numerical Analysis and applied mathematics 2021 (ICNAAM-2021)

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AIP Conference Proceedings 2023年第1期2849卷

作者： Simos, T.E. Tsitouras, Ch. Laboratory of Applied Mathematics for Solving Interdisciplinary Problems of Energy Production Ulyanovsk State Technical University Severny Venetz street 32 Ulyanovsk 432027 Russian Federation South Ural State University 76 Lenin Aven. Chelyabinsk 454080 Russian Federation Department of Civil Engineering Democritus University of Thrace Xanthi Greece National & Kapodistrian University of Athens General Department Euripus Campus GR 34400 Greece

Preface: Proceedings of the International Conference on Numerical Analysis and applied mathematics 2021 (ICNAAM-2021), AIP Conference Proceedings, Volume 2849,

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Subdiffusive wave transport and weak localization transition in three-dimensional stealthy hyperuniform disordered systems

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Physical Review B 2022年第6期105卷 064204-064204页

作者： F. Sgrignuoli S. Torquato L. Dal Negro Department of Electrical and Computer Engineering & Photonics Center Boston University 8 Saint Mary's Street Boston Massachusetts 02215 USA Department of Chemistry Department of Physics Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08540 USA Division of Material Science and Engineering Boston University 15 Saint Mary's Street Brookline Massachusetts 02446 USA Department of Physics Boston University 590 Commonwealth Avenue Boston Massachusetts 02215 USA

The purpose of this work is to understand the fundamental connection between structural correlations and light localization in three-dimensional (3D) open scattering systems of finite size. We numerically investigate the transport of vector electromagnetic waves scattered by resonant electric dipoles spatially arranged in 3D space by stealthy hyperuniform disordered point patterns. Three-dimensional stealthy hyperuniform disordered systems are engineered with different structural correlation properties determined by their degree of stealthiness χ. Such fine control of exotic states of amorphous matter enables the systematic design of optical media that interpolate in a tunable fashion between uncorrelated random structures and crystalline materials. By solving the electromagnetic multiple scattering problem using Green's matrix spectral method, we establish a transport phase diagram that demonstrates a distinctive transition from a diffusive to a weak localization regime beyond a critical scattering density that depends on χ. The transition is characterized by studying the Thouless number and the spectral statistics of the scattering resonances. In particular, by tuning the χ parameter, we demonstrate large spectral gaps and suppressed subradiant proximity resonances, facilitating light localization. Moreover, consistently with previous studies, our results show a region of the transport phase diagram where the investigated scattering systems become transparent. Our work provides a systematic description of the transport and weak localization properties of light in stealthy hyperuniform structures and motivates the engineering of photonic systems with enhanced light-matter interactions for applications to both classical and quantum devices.

关键词： Anderson localization Light-matter interaction Mesoscopics Photonics Scattering theory Weak localization Metamaterials

Biwhitening reveals the rank of a count matrix

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arXiv 2021年

作者： Landa, Boris Zhang, Thomas T.C.K. Kluger, Yuval Program in Applied Mathematics Yale University United States Department of Electrical and Systems Engineering University of Pennsylvania United States Interdepartmental Program in Computational Biology and Bioinformatics Yale University United States Department of Pathology Yale University School of Medicine United States

Estimating the rank of a corrupted data matrix is an important task in data analysis, most notably for choosing the number of components in PCA. Significant progress on this task was achieved using random matrix theory by characterizing the spectral properties of large noise matrices. However, utilizing such tools is not straightforward when the data matrix consists of count random variables, e.g., Poisson, in which case the noise can be heteroskedastic with an unknown variance in each entry. In this work, we consider a Poisson random matrix with independent entries, and propose a simple procedure termed biwhitening for estimating the rank of the underlying signal matrix (i.e., the Poisson parameter matrix) without any prior knowledge. Our approach is based on the key observation that one can scale the rows and columns of the data matrix simultaneously so that the spectrum of the corresponding noise agrees with the standard Marchenko-Pastur (MP) law, justifying the use of the MP upper edge as a threshold for rank selection. Importantly, the required scaling factors can be estimated directly from the observations by solving a matrix scaling problem via the Sinkhorn-Knopp algorithm. Aside from the Poisson, our approach is extended to families of distributions that satisfy a quadratic relation between the mean and the variance, such as the generalized Poisson, binomial, negative binomial, gamma, and many others. This quadratic relation can also account for missing entries in the data. We conduct numerical experiments that corroborate our theoretical findings, and showcase the advantage of our approach for rank estimation in challenging regimes. Furthermore, we demonstrate the favorable performance of our approach on several real datasets of single-cell RNA sequencing (scRNA-seq), High-Throughput Chromosome Conformation Capture (Hi-C), and document topic *** Codes 62H12, 62H25. Copyright © 2021, The Authors. All rights reserved.

关键词： Random variables

Enhancing Security in Blockchain Networks: Anomalies, Frauds, and Advanced Detection Techniques

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arXiv 2024年

作者： Osterrieder, Joerg Chan, Stephen Chu, Jeffrey Zhang, Yuanyuan Misheva, Branka Hadji Mare, Codruta University of Twente Department of High-Tech Business and Entrepreneurship Netherlands Bern Business School Institute of Applied Data Science and Finance Switzerland Action Chair EU COST Action CA19130 Fintech and Artificial Intelligence in Finance MSCA Industrial Doctoral Network on Digital Finance American University of Sharjah Department of Mathematics and Statistics Sharjah United Arab Emirates Renmin University of China School of Statistics China University of Manchester Department of Criminology Manchester United Kingdom Babeș-Bolyai University FEBA D. Stat.-Forecasts-Maths & Interdisciplinary Centre for Data Science Romania

Blockchain technology, a foundational distributed ledger system, enables secure and transparent multi-party transactions. Despite its advantages, blockchain networks are susceptible to anomalies and frauds, posing significant risks to their integrity and security. This paper offers a detailed examination of blockchain's key definitions and properties, alongside a thorough analysis of the various anomalies and frauds that undermine these networks. It describes an array of detection and prevention strategies, encompassing statistical and machine learning methods, game-theoretic solutions, digital forensics, reputation-based systems, and comprehensive risk assessment techniques. Through case studies, we explore practical applications of anomaly and fraud detection in blockchain networks, extracting valuable insights and implications for both current practice and future research. Moreover, we spotlight emerging trends and challenges within the field, proposing directions for future investigation and technological development. Aimed at both practitioners and researchers, this paper seeks to provide a technical, in-depth overview of anomaly and fraud detection within blockchain networks, marking a significant step forward in the search for enhanced network security and reliability. © 2024, CC BY.

关键词： Game theory

signed euler-mahonian identities

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arXiv 2020年

作者： Eu, Sen-Peng Lin, Zhicong Lo, Yuan-Hsun Department of Mathematics National Taiwan Normal University Taipei11677 Taiwan Research Center for Mathematics and Interdisciplinary Sciences Shandong University Qingdao266237 China Department of Applied Mathematics National Pingtung University Pingtung90003 Taiwan

A relationship between signed Eulerian polynomials and the classical Eulerian polynomials on Sn was given by Désarménien and Foata in 1992, and a refined version, called signed Euler-Mahonian identity, together with a bijective proof were proposed by Wachs in the same year. By generalizing this bijection, in this paper we extend the above results to the Coxeter groups of types Bn, Dn, and the complex reflection group G(r, 1, n), where the ‘sign’ is taken to be any one-dimensional character. Some obtained identities can be further restricted on some particular set of permutations. We also derive some new interesting sign-balance polynomials for types Bn and *** Codes 05A05, 05A19 Copyright © 2020, The Authors. All rights reserved.

关键词： Polynomials

Integrability of Goldilocks quantum cellular automata

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arXiv 2024年

作者： Hillberry, Logan E. Piroli, Lorenzo Vernier, Eric Halpern, Nicole Yunger Prosen, Tomaž Carr, Lincoln D. Department of Physics The University of Texas at Austin AustinTX78712 United States Dipartimento di Fisica e Astronomia Università di Bologna INFN Sezione di Bologna via Irnerio 46 BolognaI-40126 Italy Laboratoire de Probabilités Statistique et Modélisation CNRS Université Paris Cité Sorbonne Université Paris France Joint Center for Quantum Information and Computer Science NIST University of Maryland College ParkMD20742 United States Institute for Physical Science and Technology University of Maryland College ParkMD20742 United States Faculty of Mathematics and Physics University of Ljubljana Jadranska 19 LjubljanaSI-1000 Slovenia Institute of Mathematics Physics and Mechanics Jadranska 19 LjubljanaSI-1000 Slovenia Quantum Engineering Program Colorado School of Mines GoldenCO80401 United States Department of Physics Colorado School of Mines GoldenCO80401 United States Department of Applied Mathematics and Statistics Colorado School of Mines GoldenCO80401 United States

Goldilocks quantum cellular automata (QCA) have been simulated on quantum hardware and produce emergent small-world correlation networks. In Goldilocks QCA, a single-qubit unitary is applied to each qubit in a one-dimensional chain subject to a balance constraint: a qubit is updated if its neighbors are in opposite basis states. Here, we prove that a subclass of Goldilocks QCA—including the one implemented experimentally—map onto free fermions and therefore can be classically simulated efficiently. We support this claim with two independent proofs, one involving a Jordan–Wigner transformation and one mapping the integrable six-vertex model to QCA. We compute local conserved quantities of these QCA and predict experimentally measurable expectation values. These calculations can be applied to test large digital quantum computers against known solutions. In contrast, typical Goldilocks QCA have equilibration properties and quasienergy-level statistics that suggest nonintegrability. Still, the latter QCA conserve one quantity useful for error mitigation. Our work provides a parametric quantum circuit with tunable integrability properties with which to test quantum hardware. © 2024, CC BY.

关键词： Qubits

Constraining f(R) models with cosmic chronometers and the HII galaxy Hubble diagram

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arXiv 2022年

作者： Sultana, Joseph Yennapureddy, Manoj K. Melia, Fulvio Kazanas, Demosthenes Department of Mathematics Faculty of Science University of Malta MSD Msida2080 Malta Department of Physics The University of Arizona TucsonAZ85721 United States Department of Physics The Applied Math Program Department of Astronomy The University of Arizona TucsonAZ85721 United States Astrophysics Science Division NASA/Goddard Space Flight Center GreenbeltMD20771 United States

We consider several well-known f(R) cosmological models and constrain their parameters, namely the deviation parameter b and the cosmological parameters Ωm and h. We first obtain analytical approximations for the Hubble rate H(z) and the luminosity distance dL(z) in terms of these parameters, and then test these against the observational expansion rate derived from cosmic chronometers and the distance modulus in the HII galaxy Hubble diagram, obtained in a model-independent way using Gaussian Processes (GP). We first optimize the models based solely on the cosmic chronometers and then repeat this process with a joint analysis using both the cosmic chronometers and HII galaxies. Copyright © 2022, The Authors. All rights reserved.

关键词： Chronometers