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Large-scale statistics of the Kuramoto-Sivashinsky equation: A wavelet-based approach

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Physical Review E 1996年第1期54卷 224-224页

作者： J. Elezgaray G. Berkooz P. Holmes Program in Applied and Computational Mathematics and Department of Mechanical and Aerospace Engineering Princeton University New Jersey 08544

We show that the statistical properties of the large scales of the Kuramoto-Sivashinsky equation in the extended system limit can be understood in terms of the dynamical behavior of the same equation in a small finite domain. Our method relies on the description of the solutions of this equation in terms of wavelets, and allows us to model the energy transfer between small and large scales. We show that the effective equation obtained in this way can be consistently approximated by a forced Burgers equation only for scales far from the cutoff between small and large wavelengths. © 1996 The American Physical Society.

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Earthmover-based manifold learning for analyzing molecular conformation spaces

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arXiv 2019年

作者： Zelesko, Nathan Moscovich, Amit Kileel, Joe Singer, Amit Department of Mathematics Brown University Program in Applied and Computational Mathematics Princeton University Department of Mathematics Princeton University

In this paper, we propose a novel approach for manifold learning that combines the Earthmover's distance (EMD) with the diffusion maps method for dimensionality reduction. We demonstrate the potential benefits of this approach for learning shape spaces of proteins and other flexible macromolecules using a simulated dataset of 3-D density maps that mimic the non-uniform rotary motion of ATP synthase. Our results show that EMD-based diffusion maps require far fewer samples to recover the intrinsic geometry than the standard diffusion maps algorithm that is based on the Euclidean distance. To reduce the computational burden of calculating the EMD for all volume pairs, we employ a wavelet-based approximation to the EMD which reduces the computation of the pairwise EMDs to a computation of pairwise weighted-`1 distances between wavelet coefficient vectors. Copyright © 2019, The Authors. All rights reserved.

关键词： Electron microscopes

Atomic and electronic structures of single-layer FeSe on SrTiO3(001): The role of oxygen deficiency

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Physical Review B 2013年第22期87卷 220503(R)-220503(R)页

作者： Junhyeok Bang Zhi Li Y. Y. Sun Amit Samanta Y. Y. Zhang Wenhao Zhang Lili Wang X. Chen Xucun Ma Q.-K. Xue S. B. Zhang Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute Troy New York 12180 USA Institute of Physics The Chinese Academy of Sciences Beijing 100190 China Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA Department of Physics Tsinghua University Beijing 100084 China

Using first-principles calculation, we propose an interface structure for single triple-layer FeSe on the SrTiO3(001) surface, a high-Tc superconductor found recently. The key component of this structure is the oxygen deficiency on the top layer of the SrTiO3 substrate, as a result of Se etching used in preparing the high-Tc samples. The O vacancies strongly bind the FeSe triple layer to the substrate giving rise to a (2×1) reconstruction, as observed by scanning tunneling microscopy. The enhanced binding correlates to the significant increase of Tc observed in experiment. The O vacancies also serve as the source of electron doping, which modifies the Fermi surface of the first FeSe layer by filling the hole pocket near the center of the surface Brillouin zone, as suggested from angle-resolved photoemission spectroscopy measurement.

关键词： ELECTRONIC structure SCANNING probe microscopy PARTICLES (Nuclear physics) WAVE mechanics ELECTRIC properties of crystals

Novel Conservative Methods for Schrödinger Equations with Variable Coefficients over Long Time

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Communications in computational Physics 2014年第3期15卷 692-711页

作者： Xu Qian Yaming Chen Songhe Song Department of Mathematics and Systems Science and State Key Laboratory of High Performance ComputingNational University of Defense TechnologyChangsha 410073P.R.China Program in Applied and Computational Mathematics Princeton UniversityPrincetonNJ 08544USA School of Mathematical Sciences Queen Mary University of LondonLondon E14NSUK

In this paper,we propose a wavelet collocation splitting(WCS)method,and a Fourier pseudospectral splitting(FPSS)method as comparison,for solving onedimensional and two-dimensional Schrödinger equations with variable coefficients in quantum *** two methods can preserve the intrinsic properties of original problems as much as *** splitting technique increases the computational ***,the error estimation and some conservative properties are *** is proved to preserve the charge conservation *** global energy and momentum conservation laws can be preserved under several *** experiments are conducted during long time computations to show the performances of the proposed methods and verify the theoretical analysis.

关键词： Schrödinger equation wavelet collocation method splitting technique conservative property

Continuously heterogeneous hyper-objects in cryo-EM and 3-D movies of many temporal dimensions

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arXiv 2017年

作者： Lederman, Roy R. Singer, Amit Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Department of Mathematics Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States

Single particle cryo-electron microscopy (EM) is an increasingly popular method for determining the 3-D structure of macromolecules from noisy 2-D images of single macromolecules whose orientations and positions are random and unknown. One of the great opportunities in cryo-EM is to recover the structure of macromolecules in heterogeneous samples, where multiple types or multiple conformations are mixed together. Indeed, in recent years, many tools have been introduced for the analysis of multiple discrete classes of molecules mixed together in a cryo-EM experiment. However, many interesting structures have a continuum of conformations which do not fit discrete models nicely;the analysis of such continuously heterogeneous models has remained a more elusive goal. In this manuscript we propose to represent heterogeneous molecules and similar structures as higher dimensional objects. We generalize the basic operations used in many existing reconstruction algorithms, making our approach generic in the sense that, in principle, existing algorithms can be adapted to reconstruct those higher dimensional objects. As proof of concept, we present a prototype of a new algorithm which we use to solve simulated reconstruction problems. Copyright © 2017, The Authors. All rights reserved.

关键词： Inverse problems

Coarse-grained spectral projection (CGSP): A deep learning-assisted approach to quantum unitary dynamics

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arXiv 2020年

作者： Xie, Pinchen Weinan, E. Program in Applied and Computational Mathematics Princeton University NJ08544 United States Department of Mathematics and Program in Applied and Computational Mathematics Princeton University NJ08544 United States

We propose the coarse-grained spectral projection method (CGSP), a deep learning-assisted approach for tackling quantum unitary dynamic problems with an emphasis on quench dynamics. We show CGSP can extract spectral components of many-body quantum states systematically with sophisticated neural network quantum ansatz. CGSP exploits fully the linear unitary nature of the quantum dynamics, and is potentially superior to other quantum Monte Carlo methods for ergodic dynamics. Preliminary numerical results on 1D XXZ models with periodic boundary condition are carried out to demonstrate the practicality of CGSP. Copyright © 2020, The Authors. All rights reserved.

关键词： Dynamics

KOLMOGOROV WIDTH DECAY AND POOR APPROXIMATORS IN MACHINE LEARNING: SHALLOW NEURAL NETWORKS, RANDOM FEATURE MODELS AND NEURAL TANGENT KERNELS

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arXiv 2020年

作者： Weinan, E. Wojtowytsch, Stephan Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544

We establish a scale separation of Kolmogorov width type between subspaces of a given Banach space under the condition that a sequence of linear maps converges much faster on one of the subspaces. The general technique is then applied to show that reproducing kernel Hilbert spaces are poor L2-approximators for the class of two-layer neural networks in high dimension, and that two-layer networks with small path norm are poor approximators for certain Lipschitz functions, also in the *** Codes 68T07, 41A30, 41A65, 46E15, 46E22 Copyright © 2020, The Authors. All rights reserved.

关键词： Banach spaces

Second-order Sigma-Delta (ΣΔ) quantization of finite frame expansions

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Second-order Sigma-Delta (ΣΔ) quantization of finite frame...

作者： Benedetto, John J. Powell, Alexander M. Yilmaz, Özgür Department of Mathematics University of Maryland College Park MD 20742 United States Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 United States Department of Mathematics University of British Columbia Vancouver BC V6T 1Z2 Canada

The second-order Sigma-Delta (ΣΔ) scheme with linear quantization rule is analyzed for quantizing finite unit-norm tight frame expansions for Rd. Approximation error estimates are derived, and it is shown that for certain choices of frames the quantization error is of order 1/N2, where N is the frame size. However, in contrast to the setting of bandlimited functions there are many situations where the second-order scheme only gives approximation error of order 1/N. For example, this is the case when quantizing harmonic frames of odd length in even dimensions. An important component of the error analysis involves extending existing stability results to yield smaller invariant sets for the linear second-order ΣΔ scheme. © 2005 Elsevier Inc. All rights reserved.

关键词： Estimation

TSP cuts which do not conform to the template paradigm 5th

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5th International Conference on Mobile Agents, MA 2001

作者： Applegate, David Bixby, Robert Chvátal, Vašek Cook, William Algorithms and Optimization Department AT and T Labs – Research Florham ParkNJ07932 United States Computational and Applied Mathematics Rice University HoustonTX77005 United States Department of Computer Science Rutgers University PiscatawayNJ08854 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

ISBN: (纸本)3540428771

The first computer implementation of the Dantzig-Fulkerson- Johnson cutting-plane method for solving the traveling salesman problem, written by Martin, used subtour inequalities as well as cutting planes of Gomory’s type. The practice of looking for and using cuts that match prescribed templates in conjunction with Gomory cuts was continued in computer codes of Miliotis, Land, and Fleischmann. Gr¨otschel, Padberg, and Hong advocated a different policy, where the template paradigm is the only source of cuts;furthermore, they argued for drawing the templates exclusively from the set of linear inequalities that induce facets of the TSP polytope. These policies were adopted in the work of Crowder and Padberg, in the work of Gr¨otschel and Holland, and in the work of Padberg and Rinaldi;their computer codes produced the most impressive computational TSP successes of the nineteen eighties. Eventually, the template paradigm became the standard frame of reference for cutting planes in the TSP. The purpose of this paper is to describe a technique for finding cuts that disdains all understanding of the TSP polytope and bashes on regardless of all prescribed templates. Combining this technique with the traditional template approach was a crucial step in our solutions of a 13,509-city TSP instance and a 15,112-city TSP instance. © Springer-Verlag Berlin Heidelberg 2001.

关键词： Traveling salesman problem