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

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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Nonequilibrium static diverging length scales on approaching a prototypical model glassy state

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Physical Review E 2012年第2期86卷 021505-021505页

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

Maximally random jammed states of hard spheres are prototypical glasses. We study the small wavenumber k behavior of the structure factor S(k) of overcompressed million-sphere packings as a function of density up to the jammed state. We find both a precursor to the glassy jammed state evident long before the jamming density is reached and two associated growing length scales, one extracted from the volume integral of the direct correlation function c(r) and the other from the small-k behavior of the structure factor S(k), that can diverge at the “critical” jammed state. We also define a nonequilibrium index X and use it to demonstrate that the packings studied are intrinsically nonequilibrium in nature well before the critical state is reached. The extension of the results reported in the present work to supercooled atomic-liquid models in which the atoms interact with both repulsive and attractive forces is also discussed.

关键词： PROTOTYPES GLASS FACTOR structure DENSITY functionals NONEQUILIBRIUM thermodynamics MATHEMATICAL models CORRELATION (Statistics) CRITICAL point

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Microstructural degeneracy associated with a two-point correlation function and its information content

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Physical Review E 2012年第5期85卷 051140-051140页

作者： C. J. Gommes Y. Jiao S. Torquato Department of Chemical Engineering University of Liège Liège 4000 Belgium Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA Princeton Center for Theoretical Science Princeton University Princeton New Jersey 08544 USA Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

A two-point correlation function provides a crucial yet an incomplete characterization of a microstructure because distinctly different microstructures may have the same correlation function. In an earlier Letter [Gommes, Jiao, and Torquato, Phys. Rev. Lett. 108, 080601 (2012)], we addressed the microstructural degeneracy question: What is the number of microstructures compatible with a specified correlation function? We computed this degeneracy, i.e., configurational entropy, in the framework of reconstruction methods, which enabled us to map the problem to the determination of ground-state degeneracies. Here, we provide a more comprehensive presentation of the methodology and analyses, as well as additional results. Since the configuration space of a reconstruction problem is a hypercube on which a Hamming distance is defined, we can calculate analytically the energy profile of any reconstruction problem, corresponding to the average energy of all microstructures at a given Hamming distance from a ground state. The steepness of the energy profile is a measure of the roughness of the energy landscape associated with the reconstruction problem, which can be used as a proxy for the ground-state degeneracy. The relationship between this roughness metric and the ground-state degeneracy is calibrated using a Monte Carlo algorithm for determining the ground-state degeneracy of a variety of microstructures, including realizations of hard disks and Poisson point processes at various densities as well as those with known degeneracies (e.g., single disks of various sizes and a particular crystalline microstructure). We show that our results can be expressed in terms of the information content of the two-point correlation functions. From this perspective, the a priori condition for a reconstruction to be accurate is that the information content, expressed in bits, should be comparable to the number of pixels in the unknown microstructure. We provide a formula to calculate the

关键词： MICROSTRUCTURE CORRELATION (Statistics) INFORMATION theory ENTROPY (Information theory) GROUND state (Quantum mechanics) MONTE Carlo method POISSON processes

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Effective Maxwell Equations from Time-dependent Density Functional Theory

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Acta Mathematica Sinica,English Series 2011年第2期27卷 339-368页

作者： Weinan E Jianfeng LU Xu YANG Department of Mathematics and Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA Beijing International Center for Mathematical Research and School of Mathematical Sciences Peking University Beijing 100871 P. R. China Department of Mathematics Courant Institute of Mathematical Sciences New York University New York NY 10012 USA

The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density functional theory. Effective permittivity and permeability coefficients are obtained.

关键词： Time-dependent density functional theory Maxwell equations effective permittivity electromagnetic fields

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Momentum distribution, vibrational dynamics, and the potential of mean force in ice

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Physical Review B 2011年第22期83卷 220302(R)-220302(R)页

作者： Lin Lin Joseph A. Morrone Roberto Car Michele Parrinello Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA Department of Chemistry Princeton University Princeton NJ 08544 USA Department of Physics Princeton University Princeton NJ 08544 USA Computational Science Department of Chemistry and Applied Biosciences Eidgenössische Technische Hochschule Zürich USI Campus Via Giuseppe Buffi 12 CH-6900 Lugano Switzerland

By analyzing the momentum distribution obtained from path integral and phonon calculations we find that the protons in hexagonal ice experience an anisotropic quasiharmonic effective potential with three distinct principal frequencies that reflect molecular orientation. Due to the importance of anisotropy, anharmonic features of the environment cannot be extracted from existing experimental distributions that involve the spherical average. The full directional distribution is required, and we give a theoretical prediction for this quantity that could be verified in future experiments. Within the quasiharmonic context, anharmonicity in the ground-state dynamics of the proton is substantial and has quantal origin, a finding that impacts the interpretation of several spectroscopies.

关键词： PHYSICS research PHONONS ICE ANISOTROPY PROTON beams SPECTROSCOPIC imaging

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Manifold learning techniques and model reduction for dissipative dynamics

Manifold learning techniques and model reduction for dissipa...

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Computing and Systems Technology Division - Core programming Topic at the 2011 AIChE Annual Meeting

作者： Sonday, Benjamin Rajendran, Karthikeyan Gear, William Singer, Amit Kevrekidis, Ioannis G. Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Chemical and Biological Engineering Princeton University PrincetonNJ United States Mathematics and PACM Princeton University PrincetonNJ United States

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Nonlinear Geometric Effects in Mechanical Bistable Morphing Structures

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Physical Review Letters 2012年第11期109卷 114302-114302页

作者： Zi Chen Qiaohang Guo Carmel Majidi Wenzhe Chen David J. Srolovitz Mikko P. Haataja Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544 USA Princeton Institute for the Science and Technology of Materials (PRISM) Princeton University Princeton New Jersey 08544 USA Department of Biomedical Engineering Washington University St. Louis Missouri 63130 USA College of Materials Science and Engineering Fuzhou University Fuzhou Fujian 350108 China Department of Mathematics and Physics Fujian University of Technology Fuzhou Fujian 350108 China Department of Mechanical Engineering Carnegie Mellon University Pittsburgh Pennsylvania 15213 USA Department of Materials Science and Engineering Fujian University of Technology Fuzhou Fujian 350108 China Institute for High Performance Computing 1 Fusionopolis Way Singapore 138632 Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA School of Mathematics Institute for Advanced Study Princeton New Jersey 08540 USA

Bistable structures associated with nonlinear deformation behavior, exemplified by the Venus flytrap and slap bracelet, can switch between different functional shapes upon actuation. Despite numerous efforts in modeling such large deformation behavior of shells, the roles of mechanical and nonlinear geometric effects on bistability remain elusive. We demonstrate, through both theoretical analysis and tabletop experiments, that two dimensionless parameters control bistability. Our work classifies the conditions for bistability, and extends the large deformation theory of plates and shells.

关键词： NONLINEAR theories DEFORMATIONS (Mechanics) PARAMETER estimation OPTICAL bistability STRUCTURAL shells PLATES (Engineering) CRYSTAL structure

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

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

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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

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Strong and weak divergence in finite time of Euler's method for stochastic differential equations with non-globally Lipschitz continuous coefficients

Strong and weak divergence in finite time of Euler's method ...

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作者： Hutzenthaler, Martin Jentzen, Arnulf Kloeden, Peter E. LMU Biozentrum Department Biologie II University of Munich 82152 Planegg-Martinsried Germany Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544-1000 United States Institute for Mathematics Goethe University Frankfurt am Main 60054 Frankfurt am Main Germany

The stochastic Euler scheme is known to converge to the exact solution of a stochastic differential equation (SDE) with globally Lipschitz continuous drift and diffusion coefficients. Recent results extend this convergence to coefficients that grow, at most, linearly. For superlinearly growing coefficients, finite-time convergence in the strong mean-square sense remains. In this article, we answer this question to the negative and prove, for a large class of SDEs with non-globally Lipschitz continuous coefficients, that Euler's approximation converges neither in the strong mean-square sense nor in the numerically weak sense to the exact solution at a finite time point. Even worse, the difference of the exact solution and of the numerical approximation at a finite time point diverges to infinity in the strong mean-square sense and in the numerically weak sense. © 2010 The Royal Society.

关键词： Stochastic systems

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Comprehensive analysis of compositional interface fluctuations in planar lipid bilayer membranes

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Physical Review E 2011年第5期84卷 051903-051903页

作者： Tao Han Mikko Haataja Department of Mechanical and Aerospace Engineering Princeton Institute for the Science and Technology of Materials (PRISM) and Program in Applied and Computational Mathematics (PACM) Princeton University Princeton New Jersey 08544 USA

In this paper we present a comprehensive analysis of line tension-driven compositional interface fluctuations in planar lipid bilayer membranes. Our starting point is the advective Cahn-Hilliard equation for the local lipid composition in symmetric membranes, which explicitly incorporates both advective and diffusive lipid transport processes, and which is coupled to the continuum hydrodynamic equations governing the flow behavior of the membrane and surrounding solvent with finite subphase thickness. In order to extract the interface dynamics from the continuum phase-field formalism, we first derive the appropriate sharp-interface limit equations. We then carry out a linear perturbation analysis for the relaxational dynamics of small-amplitude sinusoidal interface fluctuations to yield the general dispersion relation ωk as a function of perturbation wave number k. The resulting expression incorporates the effects of diffusive and advective lipid transport processes within the membrane, viscous or viscoelastic membrane properties, coupling between membrane and solvent, and inertial effects within the membrane and solvent. It is shown that previously considered scenarios naturally emerge as limiting cases of the general result. Furthermore, we discuss two additional scenarios amenable to analysis, one in which the inertia of the solvent is relevant, and another one in which the membrane displays significant viscoelastic properties. Finally, we numerically evaluate the general dispersion relation for three representative model membrane systems.

关键词： BILAYER lipid membranes FLUCTUATIONS (Physics) PERTURBATION (mathematics) VISCOELASTICITY HYDRODYNAMICS

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