Fast multipole methods for particle dynamics

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 algorith...

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Bibliographic Details
Published in:Molecular simulation 2006-01, Vol.32 (10-11), p.775-790
Main Authors: Kurzak, J., Pettitt, B. M.
Format: Article
Language:English
Subjects:
70-08
ALGORITHMS
COMPUTER CALCULATIONS
ELECTROSTATICS
Environmental Molecular Sciences Laboratory
Fast multipole method
GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
Molecular dynamics
MOLECULES
MULTIPOLES
N-body problem
PARTICLES
Spherical harmonics
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Summary: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.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927020600991161