Fast multipole methods for particle dynamics

J. Kurzak, B. M. Pettitt

Research output: Contribution to journalArticlepeer-review

22 Scopus citations


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
Issue number10-11
StatePublished - Aug 1 2006
Externally publishedYes


  • 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


Dive into the research topics of 'Fast multipole methods for particle dynamics'. Together they form a unique fingerprint.

Cite this