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Reformulation of the covering and quantizer problems as ground states of interacting particles

Physical Review E 2010年第5期82卷 056109-056109页

作者： S. Torquato []Department of Chemistry 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 and Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA

It is known that the sphere-packing problem and the number-variance problem (closely related to an optimization problem in number theory) can be posed as energy minimizations associated with an infinite number of point particles in d-dimensional Euclidean space Rd interacting via certain repulsive pair potentials. We reformulate the covering and quantizer problems as the determination of the ground states of interacting particles in Rd that generally involve single-body, two-body, three-body, and higher-body interactions. This is done by linking the covering and quantizer problems to certain optimization problems involving the “void” nearest-neighbor functions that arise in the theory of random media and statistical mechanics. These reformulations, which again exemplify the deep interplay between geometry and physics, allow one now to employ theoretical and numerical optimization techniques to analyze and solve these energy minimization problems. The covering and quantizer problems have relevance in numerous applications, including wireless communication network layouts, the search of high-dimensional data parameter spaces, stereotactic radiation therapy, data compression, digital communications, meshing of space for numerical analysis, and coding and cryptography, among other examples. In the first three space dimensions, the best known solutions of the sphere-packing and number-variance problems (or their “dual” solutions) are directly related to those of the covering and quantizer problems, but such relationships may or may not exist for d≥4, depending on the peculiarities of the dimensions involved. Our reformulation sheds light on the reasons for these similarities and differences. We also show that disordered saturated sphere packings provide relatively thin (economical) coverings and may yield thinner coverings than the best known lattice coverings in sufficiently large dimensions. In the case of the quantizer problem, we derive improved upper bounds on the q

关键词： Ground state

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An Informative Itinerary

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Science 2010年第5977期328卷 430页

作者： Iain D. Couzin The reviewer is at the Department of Ecology and Evolutionary Biology and the Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA.

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Exact constructions of a family of dense periodic packings of tetrahedra

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Physical Review E 2010年第4期81卷 041310-041310页

作者： S. Torquato Y. Jiao Department of Chemistry 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 School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08540 USA Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08544 USA

The determination of the densest packings of regular tetrahedra (one of the five Platonic solids) is attracting great attention as evidenced by the rapid pace at which packing records are being broken and the fascinating packing structures that have emerged. Here we provide the most general analytical formulation to date to construct dense periodic packings of tetrahedra with four particles per fundamental cell. This analysis results in six-parameter family of dense tetrahedron packings that includes as special cases recently discovered “dimer” packings of tetrahedra, including the densest known packings with density ϕ=40004671=0.856347…. This study strongly suggests that the latter set of packings are the densest among all packings with a four-particle basis. Whether they are the densest packings of tetrahedra among all packings is an open question, but we offer remarks about this issue. Moreover, we describe a procedure that provides estimates of upper bounds on the maximal density of tetrahedron packings, which could aid in assessing the packing efficiency of candidate dense packings.

关键词： constructions family tetrahedra tetrahedrons family Dense Platonic solid

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Stylistic analysis of paintings using wavelets and machine learning

Stylistic analysis of paintings using wavelets and machine l...

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17th European Signal Processing Conference, EUSIPCO 2009

作者： Jafarpour, Sina Polatkan, Güngör Brevdo, Eugene Hughes, Shannon Brasoveanu, Andrei Daubechies, Ingrid Princeton University Departments of Electrical Engineering Computer Science and Mathematics Program in Applied and Computational Mathematics Princeton NJ 08544 United States

Wavelet transforms and machine learning tools can be used to assist art experts in the stylistic analysis of paintings. A dual-tree complex wavelet transform, Hidden Markov Tree modeling and Random Forest classifiers are used here for a stylistic analysis of Vincent van Gogh's paintings with results on two stylometry challenges that concern "dating, resp. extracting distinguishing features". © EURASIP, 2009.

关键词： Decision trees

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Phase behavior of colloidal superballs: Shape interpolation from spheres to cubes

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Physical Review E 2010年第6期81卷 061105-061105页

作者： Robert D. Batten Frank H. Stillinger Salvatore Torquato Department of Chemical Engineering Princeton University Princeton New Jersey 08544 USA Department of Chemistry 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 Princeton Institute for the Science and Technology of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA School of Natural Sciences Institute for Advanced Study Princeton New Jersey 08544 USA

The phase behavior of hard superballs is examined using molecular dynamics within a deformable periodic simulation box. A superball’s interior is defined by the inequality |x|2q+|y|2q+|z|2q≤1, which provides a versatile family of convex particles (q≥0.5) with cubelike and octahedronlike shapes as well as concave particles (q<0.5) with octahedronlike shapes. Here, we consider the convex case with a deformation parameter q between the sphere point (q=1) and the cube (q=∞). We find that the asphericity plays a significant role in the extent of cubatic ordering of both the liquid and crystal phases. Calculation of the first few virial coefficients shows that superballs that are visually similar to cubes can have low-density equations of state closer to spheres than to cubes. Dense liquids of superballs display cubatic orientational order that extends over several particle lengths only for large q. Along the ordered, high-density equation of state, superballs with 1

关键词： Spheres

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Coarse-graining the dynamics of a driven interface in the presence of mobile impurities: Effective description via diffusion maps

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Physical Review E 2009年第3期80卷 031102-031102页

作者： Benjamin E. Sonday Mikko Haataja Ioannis G. Kevrekidis []Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Developing effective descriptions of the microscopic dynamics of many physical phenomena can both dramatically enhance their computational exploration and lead to a more fundamental understanding of the underlying physics. Previously, an effective description of a driven interface in the presence of mobile impurities, based on an Ising variant model and a single empirical coarse variable, was partially successful [M. Haataja et al., Phys. Rev. Lett. 92, 160603 (2004)]; yet it underlined the necessity of selecting additional coarse variables in certain parameter regimes. In this paper we use a data mining approach to help identify the coarse variables required. We discuss the implementation of this diffusion map approach, the selection of a similarity measure between system snapshots required in the approach, and the correspondence between empirically selected and automatically detected coarse variables. We conclude by illustrating the use of the diffusion map variables in assisting the atomistic simulations and we discuss the translation of information between fine and coarse descriptions using lifting and restriction operators.

关键词： Data mining

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Dislocation climb strengthening in systems with immobile obstacles: Three-dimensional level-set simulation study

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Physical Review B 2010年第5期81卷 054104-054104页

作者： Zi Chen Kevin T. Chu David J. Srolovitz Jeffrey M. Rickman Mikko P. Haataja Department of Mechanical and Aerospace Engineering Princeton University Princeton New Jersey 08540 USA Princeton Institute for the Science and Technology of Materials (PRISM) Princeton University Princeton New Jersey 08540 USA Vitamin D Inc. Menlo Park California 94025 USA Institute of High Performance Computing Singapore Singapore Department of Materials Science and Engineering Lehigh University Bethlehem Pennsylvania 18015 USA Department of Physics Lehigh University Bethlehem Pennsylvania 18015 USA Program in Applied and Computational Mathematics (PACM) Princeton University Princeton New Jersey 08540 USA

We employ a parallel, three-dimensional level-set code to simulate the dynamics of isolated dislocation lines and loops in an obstacle-rich environment. This system serves as a convenient prototype of those in which extended, one-dimensional objects interact with obstacles and the out-of-plane motion of these objects is key to understanding their pinning-depinning behavior. In contrast to earlier models of dislocation motion, we incorporate long-ranged interactions among dislocation segments and obstacles to study the effect of climb on dislocation dynamics in the presence of misfitting penetrable obstacles/solutes, as embodied in an effective climb mobility. Our main observations are as follows. First, increasing climb mobility leads to more effective pinning by the obstacles, implying increased strengthening. Second, decreasing the range of interactions significantly reduces the effect of climb. The dependence of the critical stress on obstacle concentration and misfit strength is also explored and compared with existing models. In particular, our results are shown to be in reasonable agreement with the Friedel-Suzuki theory. Finally, the limitations inherent in the simplified model employed here, including the neglect of some lattice effects and the use of a coarse-grained climb mobility, are discussed.

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Study noise-induced transitions in the Kuramoto-Sivashinsky equation via the mini- mum action method

Study noise-induced transitions in the Kuramoto-Sivashinsky ...

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International Conference on Random Dynamical Systems(2009年随机动力系统国际会议)

作者： Xiaoliang Wan Xiang Zhou Weinan E Program in Applied and Computational Mathematics Princeton University USA

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Ergodic directional switching in mobile insect groups

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Physical Review E 2010年第1期82卷 011926-011926页

作者： Carlos Escudero Christian A. Yates Jerome Buhl Iain D. Couzin Radek Erban Ioannis G. Kevrekidis Philip K. Maini ICMAT (CSIC-UAM-UC3M-UCM) Departamento de Matemáticas Facultad de Ciencias Universidad Autónoma de Madrid Ciudad Universitaria de Cantoblanco 28049 Madrid Spain Centre for Mathematical Biology Mathematical Institute University of Oxford 24-29 St. Giles’ Oxford OX1 3LB United Kingdom School of Biological Sciences and Centre for Mathematical Biology Heydon-Laurence Building A08 The University of Sydney Sydney New South Wales Australia Department of Ecology and Evolutionary Biology Princeton University Princeton New Jersey 08544 USA Oxford Centre for Collaborative Applied Mathematics Mathematical Institute University of Oxford 24-29 St. Giles’ Oxford OX1 3LB United Kingdom Department of Chemical Engineering Program in Applied and Computational Mathematics and Mathematics Princeton University Princeton New Jersey 08544 USA Department of Biochemistry Oxford Centre for Integrative Systems Biology University of Oxford South Parks Road Oxford OX1 3QU United Kingdom

We obtain a Fokker-Planck equation describing experimental data on the collective motion of locusts. The noise is of internal origin and due to the discrete character and finite number of constituents of the swarm. The stationary probability distribution shows a rich phenomenology including nonmonotonic behavior of several order and disorder transition indicators in noise intensity. This complex behavior arises naturally as a result of the randomness in the system. Its counterintuitive character challenges standard interpretations of noise induced transitions and calls for an extension of this theory in order to capture the behavior of certain classes of biologically motivated models. Our results suggest that the collective switches of the group’s direction of motion might be due to a random ergodic effect and, as such, they are inherent to group formation.

关键词： Fokker Planck equation

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Interatomic potentials for hydrogen in α–iron based on density functional theory

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Physical Review B 2009年第17期79卷 174101-174101页

作者： Ashwin Ramasubramaniam Mitsuhiro Itakura Emily A. Carter []Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

We present two interatomic potentials for hydrogen in α–iron based on the embedded atom method potentials for iron developed by Mendelev et al. [Philos. Mag. 83, 3977 (2003)] and Ackland et al. [J. Phys.: Condens. Matter 16, S2629 (2004)]. Since these latter potentials are unique among existing iron potentials in their ability to produce the same core structure for screw dislocations as density functional theory (DFT) calculations, our interatomic potentials for hydrogen in iron also inherit this important feature. We use an extensive database of energies and atomic configurations from DFT calculations to fit the cross interaction of hydrogen with iron. Detailed tests on the dissolution and diffusion of hydrogen in bulk α–iron, as well as the binding of H to vacancies, free surfaces, and dislocations, indicate that our potentials are in excellent overall agreement with DFT calculations.

关键词： density functional theory diffusion dissolving hydrogen iron potential energy functions screw dislocations vacancies (crystal)

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