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The phase diagram of a deep potential water model

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arXiv 2021年

作者： Zhang, Linfeng Wang, Han Car, Roberto Weinan, E. Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China Department of Chemistry Department of Physics Program in Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Beijing Institute of Big Data Research Beijing100871 China

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. The fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII′′ and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments. © 2021, CC BY-NC-ND.

关键词： Phase diagrams

A FOCUS VERNIER FOR OPTICAL LITHOGRAPHY 7

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A FOCUS VERNIER FOR OPTICAL LITHOGRAPHY

7TH ANNUAL CONF ON INTEGRATED CIRCUIT METROLOGY, INSPECTION, AND PROCESS CONTROL

作者： ARNOLD, WH BAROUCH, E HOLLERBACH, U ORSZAG, SA Advanced Micro Devices Inc. Integrated Technology Division MS 79 901 Thompson Place Sunnyvale 94088-3453 CA United States Program in Applied and Computational Mathematics Princeton University Princeton 08544-1000 NJ United States

ISBN: (纸本)0819411604

As the depth of focus of optical steppers grows smaller, it becomesmore important to determine the position of best focus accurately andquickly. This paper describes the use of phase-shifted mask technologyto form a focus vernier: a phase pattern on the stepper reticle which,when imaged in resist, cangive both the magnitude and the direction ofthe focus error. In this, the focus vernier structure is analogous to3overlay verniers. Thus the determination of focus error can be treatedas an alignment problem in the z-axis. This technique is an improvementon previous schemes for the determination of best focus from resistimages as it can indicate both the magnitude of the error and itsdirection in a single exposure. © 1993 Proceedings of SPIE - The International Society for Optical Engineering. All rights reserved.

关键词： Errors

Semidefinite programming approach for the quadratic assignment problem with a sparse graph

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arXiv 2017年

作者： Bravo Ferreira, José F.S. Khoo, Yuehaw Singer, Amit Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Mathematics Stanford University StanfordCA94305 United States Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

The matching problem between two adjacency matrices can be formulated as the NP-hard quadratic assignment problem (QAP). Previous work on semidefinite programming (SDP) relaxations to the QAP have produced solutions that are often tight in practice, but such SDPs typically scale badly, involving matrix variables of dimension n2 where n is the number of nodes. To achieve a speed up, we propose a further relaxation of the SDP involving a number of positive semidefinite matrices of dimension O(n) no greater than the number of edges in one of the graphs. The relaxation can be further strengthened by considering cliques in the graph, instead of edges. The dual problem of this novel relaxation has a natural three-block structure that can be solved via a convergent Augmented Direction Method of Multipliers (ADMM) in a distributed manner, where the most expensive step per iteration is computing the eigendecomposition of matrices of dimension O(n). The new SDP relaxation produces strong bounds on quadratic assignment problems where one of the graphs is sparse with reduced computational complexity and running times, and can be used in the context of nuclear magnetic resonance spectroscopy (NMR) to tackle the assignment problem. Copyright © 2017, The Authors. All rights reserved.

关键词： Combinatorial optimization

Neural network representation of electronic structure from ab initio molecular dynamics

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Science Bulletin 2022年第1期67卷 29-37,M0003页

作者： Qiangqiang Gu Linfeng Zhang Ji Feng International Center for Quantum Materials School of PhysicsPeking UniversityBeijing 100871China Department of Mathematics and Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ 08544USA Collaborative Innovation Center of Quantum Matter Beijing 100871China

Despite their rich information content,electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally *** introduce a transferable high-fidelity neural network representation of such data in the form of tight-binding Hamiltonians for crystalline *** predictive representation of ab initio electronic structure,combined with machinelearning boosted molecular dynamics,enables efficient and accurate electronic evolution and *** it is applied to a one-dimension charge-density wave material,carbyne,we are able to compute the spectral function and optical conductivity in the canonical *** spectral functions evaluated during soliton-antisoliton pair annihilation process reveal significant renormalization of low-energy edge modes due to retarded electron-lattice coupling beyond the Born-Oppenheimer *** availability of an efficient and reusable surrogate model for the electronic structure dynamical system will enable calculating many interesting physical properties,paving the way to previously inaccessible or challenging avenues in materials modeling.

关键词： Neural network Tight-binding model Electronic structure ab initio molecular dynamics

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

Fast wavelet-based single-particle reconstruction in Cryo-EM

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Fast wavelet-based single-particle reconstruction in Cryo-EM

IEEE International Symposium on Biomedical Imaging

作者： Cédric Vonesch Lanhui Wang Yoel Shkolnisky Amit Singer Program in Applied and Computational Mathematics Princeton University Princeton NJ USA Department of Applied Mathematics Tel-Aviv University Tel-Aviv Israel

This paper presents a novel algorithm for the 3D tomographic inversion problem that arises in single-particle electron cryomicroscopy (Cryo-EM). It is based on two key components: 1) a variational formulation that promotes sparsity in the wavelet domain and 2) the Toeplitz structure of the combined projection/back-projection operator. The first idea has proven to be very effective for the recovery of piecewise-smooth signals, which is confirmed by our numerical experiments. The second idea allows for a computationally efficient implementation of the reconstruction procedure, using only one circulant convolution per iteration.

关键词： Image reconstruction Signal to noise ratio Three dimensional displays Fourier transforms Kernel Tomography

Nuclear Neural Networks: Emulating Late Burning Stages in Core Collapse Supernova Progenitors

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arXiv 2025年

作者： Grichener, Aldana Renzo, Mathieu Kerzendorf, Wolfgang E. Farmer, Rob de Mink, Selma E. Bellinger, Earl Patrick Chan, Chi-Kwan Chen, Nutan Farag, Ebraheem Justham, Stephen Steward Steward Observatory Department of Astronomy University of Arizona 933 North Cherry Avenue TucsonAZ85721 United States Max Planck Institute for Astrophysics Karl-Schwarzschild-Str. 1 Garching85748 Germany Department of Physics Technion Haifa3200003 Israel Department of Computational Mathematics Science and Engineering Michigan State University East LansingMI48824 United States Department of Physics and Astronomy Michigan State University East LansingMI48824 United States Ludwig-Maximilians-Universitat Munchen Geschwister-Scholl-Platz 1 Munchen80539 Germany Department of Astronomy Yale University New HavenCT06511 United States Steward Observatory Department of Astronomy University of Arizona 933 North Cherry Avenue TucsonAZ85721 United States Data Science Institute University of Arizona 1230 N. Cherry Avenue TucsonAZ85721 United States Program in Applied Mathematics University of Arizona 617 North Santa Rita TucsonAZ85721 United States Machine Learning Research Lab Volkswagen AG Munich38440 Germany

One of the main challenges in modeling massive stars to the onset of core collapse is the computational bottleneck of nucleosynthesis during advanced burning stages. The number of isotopes formed requires solving a large set of fully-coupled stiff ordinary differential equations (ODEs), making the simulations computationally intensive and prone to numerical instability. To overcome this barrier, we design a nuclear neural network (NNN) framework with multiple hidden layers to emulate nucleosynthesis calculations and conduct a proof-of-concept to evaluate its performance. The NNN takes the temperature, density and composition of a burning region as input and predicts the resulting isotopic abundances along with the energy generation and loss rates. We generate training sets for initial conditions corresponding to oxygen core depletion and beyond using large nuclear reaction networks, and compare the predictions of the NNNs to results from a commonly used small net. We find that the NNNs improve the accuracy of the electron fraction by 280 − 660 % and the nuclear energy generation by 250 − 750 %, consistently outperforming the small network across all timesteps. They also achieve significantly better predictions of neutrino losses on relatively short timescales, with improvements ranging from 100 − 106 %. While further work is needed to enhance their accuracy and applicability to different stellar conditions, integrating NNN trained models into stellar evolution codes is promising for facilitating large-scale generation of core-collapse supernova (CCSN) progenitors with higher physical fidelity. © 2025, CC BY.

关键词： Nucleosynthesis

AN OPTIMAL SCHEDULED LEARNING RATE FOR A RANDOMIZED KACZMARZ ALGORITHM

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arXiv 2022年

作者： Marshall, Nicholas F. Mickelin, Oscar Department of Mathematics Oregon State University United States Program in Applied and Computational Mathematics Princeton University United States

We study how the learning rate affects the performance of a relaxed randomized Kaczmarz algorithm for solving Ax ≈ b + Ε, where Ax = b is a consistent linear system and Ε has independent mean zero random entries. We derive a learning rate schedule which optimizes a bound on the expected error that is sharp in certain cases;in contrast to the exponential convergence of the standard randomized Kaczmarz algorithm, our optimized bound involves the reciprocal of the Lambert-W function of an exponential. Copyright © 2022, The Authors. All rights reserved.

关键词： Linear systems

INTERACTING PARTICLE SYSTEMS ON SPARSE W-RANDOM GRAPHS

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arXiv 2024年

作者： Crucianelli, Carla Tangpi, Ludovic Operations Research and Financial Engineering Princeton UniversityProgram in Applied and Computational Mathematics Princeton University

We consider a general interacting particle system with interactions on a random graph, and study the large population limit of this system. When the sequence of underlying graphs converges to a graphon, we show convergence of the interacting particle system to a so called graphon stochastic differential equation. This is a system of uncountable many SDEs of McKean-Vlasov type driven by a continuum of Brownian motions. We make sense of this equation in a way that retains joint measurability and essentially pairwise independence of the driving Brownian motions of the system by using the framework of Fubini extension. The convergence results are general enough to cover nonlinear interactions, as well as various examples of sparse graphs. A crucial idea is to work with unbounded graphons and use the Lp theory of sparse graph *** Codes 60H10 (Primary) 05C80 (Secondary) Copyright © 2024, The Authors. All rights reserved.

关键词： Brownian movement