Automatic generation of FFT for translations of multipole expansions in spherical harmonics

Jakub Kurzak, Dragan Mirkovic, Bernard Pettitt, Lennart S. Johnsson S.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The fast multipole method (FMM) is an efficient algorithm for calculating electrostatic interactions in molecular simulations and a promising alternative to Ewald summation methods. Translation of multipole expansion in spherical harmonics is the most important operation of the fast multipole method and the fast Fourier transform (FFT) acceleration of this operation is among the fastest methods of improving its performance. The technique relies on highly optimized implementation of fast Fourier transform routines for the desired expansion sizes, which need to incorporate the knowledge of symmetries and zero elements in the input arrays. Here a method is presented for automatic generation of such, highly optimized, routines.

Original languageEnglish (US)
Pages (from-to)219-230
Number of pages12
JournalInternational Journal of High Performance Computing Applications
Volume22
Issue number2
DOIs
StatePublished - Jun 2008
Externally publishedYes

Fingerprint

Spherical Harmonics
Fast Fourier transform
Fast Fourier transforms
Fast multipole Method
Coulomb interactions
Additive identity
Molecular Simulation
Summation
Electrostatics
Efficient Algorithms
Symmetry
Alternatives
Interaction

Keywords

  • Automatic code generation
  • Fast Fourier transform
  • Fast multipole method
  • Particle dynamics
  • Spherical harmonics

ASJC Scopus subject areas

  • Hardware and Architecture
  • Computer Science Applications
  • Computational Theory and Mathematics
  • Theoretical Computer Science

Cite this

Automatic generation of FFT for translations of multipole expansions in spherical harmonics. / Kurzak, Jakub; Mirkovic, Dragan; Pettitt, Bernard; Johnsson S., Lennart S.

In: International Journal of High Performance Computing Applications, Vol. 22, No. 2, 06.2008, p. 219-230.

Research output: Contribution to journalArticle

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