Fast multipole methods for particle dynamics

J. Kurzak, B. M. Pettitt

Research output: Contribution to journalArticle

21 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 languageEnglish (US)
Pages (from-to)775-790
Number of pages16
JournalMolecular Simulation
Volume32
Issue number10-11
DOIs
StatePublished - Aug 1 2006

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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