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Variational Boundary Conditions for Molecular Dynamics Simulations of Solids at Low Temperature

Communications in computational Physics 2006年第1期1卷 135-175页

作者： Xiantao Li Weinan E Department of Mathematics Pennsylvania State UniversityUniversity ParkPA 16802USA Department of Mathematics&Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ 08544USA

Boundary conditions for molecular dynamics simulation of crystalline solids are considered with the objective of eliminating the reflection of phonons.A variational formalism is presented to construct boundary conditions that minimize total phonon *** boundary conditions that involve a few neighbors of the boundary atoms and limited number of time steps are found using the variational *** effects are studied and compared with other boundary conditions such as truncated exact boundary conditions or by appending border atoms where artificial damping forces are *** general it is found that,with the same cost or complexity,the variational boundary conditions perform much better than the truncated exact boundary conditions or by appending border atoms with empirical damping *** issues of implementation are discussed for real *** to brittle fracture dynamics is illustrated.

关键词： Boundary condition molecular dynamics phonon reflection crack propagation

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Machine learning from a continuous viewpoint,I

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Science China mathematics 2020年第11期63卷 2233-2266页

作者： Weinan E Chao Ma Lei Wu Department of Mathematics Princeton UniversityPrincetonNJ 08544USA The Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ 08544USA Beijing Institute of Big Data Research Beijing 100871China

We present a continuous formulation of machine learning,as a problem in the calculus of variations and differential-integral equations,in the spirit of classical numerical *** demonstrate that conventional machine learning models and algorithms,such as the random feature model,the two-layer neural network model and the residual neural network model,can all be recovered(in a scaled form)as particular discretizations of different continuous *** also present examples of new models,such as the flow-based random feature model,and new algorithms,such as the smoothed particle method and spectral method,that arise naturally from this continuous *** discuss how the issues of generalization error and implicit regularization can be studied under this framework.

关键词： machine learning continuous formulation flow-based model gradient flow particle approximation

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Semi-Eulerian and High Order Gaussian Beam Methods for the Schrödinger Equation in the Semiclassical Regime

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Communications in computational Physics 2011年第3期9卷 668-687页

作者： Shi Jin Hao Wu Xu Yang Department of Mathematics University of WisconsinMadisonWI 53706USA Department of Mathematical Sciences Tsinghua UniversityBeijing 10084China Program in Applied and Computational Mathematics Princeton UniversityNJ 08544USA

A novel Eulerian Gaussian beam method was developed in[8]to compute the Schrödinger equation efficiently in the semiclassical *** this paper,we introduce an efficient semi-Eulerian implementation of this *** new algorithm inherits the essence of the Eulerian Gaussian beam method where the Hessian is computed through the derivatives of the complexified level set functions instead of solving the dynamic ray tracing *** difference lies in that,we solve the ray tracing equations to determine the centers of the beams and then compute quantities of interests only around these *** yields effectively a local level set implementation,and the beam summation can be carried out on the initial physical space instead of the phase *** a consequence,it reduces the computational cost and also avoids the delicate issue of beam summation around the caustics in the Eulerian Gaussian beam ***,the semi-Eulerian Gaussian beam method can be easily generalized to higher order Gaussian beam methods,which is the topic of the second part of this *** numerical examples are provided to verify the accuracy and efficiency of both the first order and higher order semi-Eulerian methods.

关键词： Schrödinger equation semi-Eulerian Gaussian beam method high order methods

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Effective bifurcation analysis: a time-stepper-based approach (vol 15, pg 491, 2002)

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NONLINEARITY 2002年第3期15卷 955-955页

作者： Runborg, O Theodoropoulos, C Kevrekidis, IG Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA Department of Chemical Engineering Princeton University Princeton NJ 08544 USA

We introduce a numerical approach to perform the effective (coarse-scale) bifurcation analysis of solutions of dissipative evolution equations with spatially varying coefficients. The advantage of this approach is that the `coarse model' (the averaged, effective equation) need not be explicitly constructed. The method only uses a time-integrator code for the detailed problem and judicious choices of initial data and integration times; the bifurcation computations are based on the so-called recursive projection method (Shroff and Keller 1993 SIAM J. Numer. Anal. 30 1099-120).

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Ultradense Sphere Packings Derived From Disordered Stealthy Hyperuniform Ground States

arXiv

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arXiv 2025年

作者： Kim, Jaeuk Torquato, Salvatore Princeton Materials Institute Department of Physics Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Chemistry Department of Physics Princeton Materials Institute Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Disordered stealthy hyperuniform (SHU) packings are an emerging class of exotic amorphous two-phase materials endowed with novel optical, transport, and mechanical properties. Such packings of identical spheres have been created from SHU ground-state point patterns via a modified collective-coordinate optimization scheme that includes a soft-core repulsion, besides the standard "stealthy" pair potential. To explore maximal ranges of the packing fraction , we investigate the distributions of minimum pair distances as well as nearest-neighbor distances of ensembles of SHU point patterns without and with soft-core repulsions in the first three space dimensions as a function of the stealthiness parameter χ and number of particles N within a hypercubic simulation box under periodic boundary conditions. Within the disordered regime (χ max(χ, d), decrease to zero on average as N increases if there are no soft-core repulsions. By contrast, the inclusion of soft-core repulsions results in very large max(χ, d) independent of N, reaching up to max(χ, d) = 1.0, 0.86, 0.63 in the zero-χ limit and decreasing to max(χ, d) = 1.0, 0.67, 0.47 at χ = 0.45 for d = 1, 2, 3, respectively. We obtain explicit formulas for max(χ, d) as functions of χ and N for a given value of d in both cases with and without soft-core repulsions. In two and three dimensions, our soft-core SHU ground-state packings for small χ become configurationally very close to the corresponding jammed hard-particle packings created by fast compression algorithms, as measured by their pair statistics. As χ increases beyond 0.20, the packings form fewer contacts and linear polymer-like chains as χ tends to 1/2. The resulting structure factors S(k) and pair correlation functions g2(r) reveal that soft-core repulsions significantly alter the short- and intermediate-range correlations in the SHU ground states. We show that the degree of large-scale order of the soft-core SHU ground states increases as χ increases from 0 to

关键词： Digital arithmetic

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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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A NUMERICAL STUDY OF THE GAUSSIAN BEAM METHODS FOR SCHR(O|¨)DINGER-POISSON EQUATIONS

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Journal of computational mathematics 2010年第2期28卷 261-272页

作者： Shi Jin Hao Wu Xu Yang Department of Mathematics University of Wisconsin Madison W1 53706 USA Department of Mathematical Sciences Tsinghua University Beijing 100084 China Department of Mathematics University of Wisconsin Madison WI 53706 USA Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544USA

As an important model in quantum semiconductor devices, the SchrSdinger-Poisson equations have generated widespread interests in both analysis and numerical simulations in recent years. In this paper, we present Gaussian beam methods for the numerical simulation of the one-dimensional Schrodinger-Poisson equations. The Gaussian beam methods for high frequency waves outperform the geometrical optics method in that the former are accurate even around caustics. The purposes of the paper are first to develop the Gaussian beam methods, based on our previous methods for the linear SchrSdinger equation, for the Schrodinger-Poisson equations, and then check their validity for this weakly-nonlinear system.

关键词： Schrodinger-Poisson equations Gaussian beam methods Vlasov-Poisson equations

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Absolute change pivot rule for the simplex algorithm

Absolute change pivot rule for the simplex algorithm

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International MultiConference of Engineers and Computer Scientists, IMECS 2014

作者： Chankong, Kittiphong Intiyot, Boonyarit Sinapiromsaran, Krung Applied Mathematics and Computational Science Program Department of Mathematics and Computer Science Faculty of Science Chulalongkorn University Bangkok Thailand

ISBN: (纸本)9789881925336

The simplex algorithm is a widely used method for solving a linear programming problem (LP) which is first presented by George B. Dantzig. One of the important steps of the simplex algorithm is applying an appropriate pivot rule, the rule to select the entering variable. An effective pivot rule can lead to the optimal solution of LP with the small number of iterations. In a minimization problem, Dantzig's pivot rule selects an entering variable corresponding to the most negative reduced cost. The concept is to have the maximum improvement in the objective value per unit step of the entering variable. However, in some problems, Dantzig's rule may visit a large number of extreme points before reaching the optimal solution. In this paper, we propose a pivot rule that could reduce the number of such iterations over the Dantzig's pivot rule. The idea is to have the maximum improvement in the objective value function by trying to block a leaving variable that makes a little change in the objective function value as much as possible. Then we test and compare the efficacy of this rule with Dantzig' original rule.

关键词： Linear programming

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Generalization and Memorization: The Bias Potential Model 2

Generalization and Memorization: The Bias Potential Model

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2nd Mathematical and Scientific Machine Learning Conference, MSML 2021

作者： Yang, Hongkang Weinan, E. Program in Applied and Computational Mathematics Princeton University United States Department of Mathematics and PACM Princeton University United States

Models for learning probability distributions such as generative models and density estimators behave quite differently from models for learning functions. One example is found in the memorization phenomenon, namely the ultimate convergence to the empirical distribution, that occurs in generative adversarial networks (GANs). For this reason, the issue of generalization is more subtle than that for supervised learning. For the bias potential model, we show that dimension-independent generalization accuracy is achievable if early stopping is adopted, despite that in the long term, the model either memorizes the samples or diverges. © 2021 H. Yang & W. E.

关键词： Probability distributions

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Parallel spectral-element-Fourier simulation of turbulent flow over riblet-mounted surfaces

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Theoretical and computational Fluid Dynamics 1992年第4期3卷 219-229页

作者： Chu, Douglas Henderson, Ron Karniadakis, George Em Department of Mechanical and Aerospace Engineering and Program in Applied and Computational Mathematics Princeton University Princeton 08544 NJ United States

The flow in a channel with its lower wall mounted with streamwise V-shaped riblets is simulated using a highly efficient spectral-element-Fourier method. The range of Reynolds numbers investigated is 500 to 4000, which corresponds to laminar, transitional, and turbulent flow states. Our results suggest that in the laminar regime there is no drag reduction, while in the transitional and turbulent regimes drag reduction up to 10% exists for the riblet-mounted wall in comparison with the smooth wall of the channel. For the first time, we present detailed turbulent statistics in a complex geometry. These results are in good agreement with available experimental data and provide a quantitative picture of the drag-reduction mechanism of the riblets. © 1992 Springer-Verlag.

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