Fast multipole methods for particle dynamics

J. Kurzak; B. M. Pettitt

doi:10.1080/08927020600991161

Fast multipole methods for particle dynamics

J. Kurzak, B. M. Pettitt

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

The growth of simulations of particle systems has been aided by advances in computer speed and algorithms. The adoption of algorithms to solve N-body simulation problems has been less rapid due to the fact that such scaling was only competitive for relatively large N. Our work seeks to find algorithmic modifications and practical implementations for intermediate values of N in typical use for molecular simulations. This article reviews fast multipole techniques for calculation of electrostatic interactions in molecular systems. The basic mathematics behind fast summations applied to long ranged forces is presented along with advanced techniques for accelerating the solution, including our most recent developments. The computational efficiency of the new methods facilitates both simulations of large systems as well as longer and therefore more realistic simulations of smaller systems.

Original language	English (US)
Pages (from-to)	775-790
Number of pages	16
Journal	Molecular Simulation
Volume	32
Issue number	10-11
DOIs	https://doi.org/10.1080/08927020600991161
State	Published - Aug 1 2006
Externally published	Yes

Keywords

42A85
Fast multipole method
Molecular dynamics
N-body problem
Spherical harmonics

ASJC Scopus subject areas

General Chemistry
Information Systems
Modeling and Simulation
General Chemical Engineering
General Materials Science
Condensed Matter Physics

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10.1080/08927020600991161

Cite this

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title = "Fast multipole methods for particle dynamics",

abstract = "The growth of simulations of particle systems has been aided by advances in computer speed and algorithms. The adoption of algorithms to solve N-body simulation problems has been less rapid due to the fact that such scaling was only competitive for relatively large N. Our work seeks to find algorithmic modifications and practical implementations for intermediate values of N in typical use for molecular simulations. This article reviews fast multipole techniques for calculation of electrostatic interactions in molecular systems. The basic mathematics behind fast summations applied to long ranged forces is presented along with advanced techniques for accelerating the solution, including our most recent developments. The computational efficiency of the new methods facilitates both simulations of large systems as well as longer and therefore more realistic simulations of smaller systems.",

keywords = "42A85, Fast multipole method, Molecular dynamics, N-body problem, Spherical harmonics",

author = "J. Kurzak and Pettitt, {B. M.}",

note = "Funding Information: The authors thank Prof. Lennart Johnsson for many interesting conversations on FMM. The authors thank the NIH, the R. A. Welch Foundation and NASA for partial support of their work and the following institutions for providing high performance computing platforms: Pittsburgh Supercomputing Center, Pacific Northwest National Laboratory, Texas Learning and Computation Center and High Performance Computing Center of the University of Houston. The work done at Pacific Northwest National Laboratory is a part of a Computational Grand Challenge Project in the Environmental Molecular Sciences Laboratory sponsored by the Department of Energy{\textquoteright}s Office of Biological and Environmental Research.",

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AU - Pettitt, B. M.

N1 - Funding Information: The authors thank Prof. Lennart Johnsson for many interesting conversations on FMM. The authors thank the NIH, the R. A. Welch Foundation and NASA for partial support of their work and the following institutions for providing high performance computing platforms: Pittsburgh Supercomputing Center, Pacific Northwest National Laboratory, Texas Learning and Computation Center and High Performance Computing Center of the University of Houston. The work done at Pacific Northwest National Laboratory is a part of a Computational Grand Challenge Project in the Environmental Molecular Sciences Laboratory sponsored by the Department of Energy’s Office of Biological and Environmental Research.

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N2 - The growth of simulations of particle systems has been aided by advances in computer speed and algorithms. The adoption of algorithms to solve N-body simulation problems has been less rapid due to the fact that such scaling was only competitive for relatively large N. Our work seeks to find algorithmic modifications and practical implementations for intermediate values of N in typical use for molecular simulations. This article reviews fast multipole techniques for calculation of electrostatic interactions in molecular systems. The basic mathematics behind fast summations applied to long ranged forces is presented along with advanced techniques for accelerating the solution, including our most recent developments. The computational efficiency of the new methods facilitates both simulations of large systems as well as longer and therefore more realistic simulations of smaller systems.

AB - The growth of simulations of particle systems has been aided by advances in computer speed and algorithms. The adoption of algorithms to solve N-body simulation problems has been less rapid due to the fact that such scaling was only competitive for relatively large N. Our work seeks to find algorithmic modifications and practical implementations for intermediate values of N in typical use for molecular simulations. This article reviews fast multipole techniques for calculation of electrostatic interactions in molecular systems. The basic mathematics behind fast summations applied to long ranged forces is presented along with advanced techniques for accelerating the solution, including our most recent developments. The computational efficiency of the new methods facilitates both simulations of large systems as well as longer and therefore more realistic simulations of smaller systems.

KW - 42A85

KW - Fast multipole method

KW - Molecular dynamics

KW - N-body problem

KW - Spherical harmonics

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JO - Molecular Simulation

JF - Molecular Simulation

IS - 10-11

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Fast multipole methods for particle dynamics

Abstract

Keywords

ASJC Scopus subject areas

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