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Automatic Generation of FFT for Translations of Multipole Expansions in Spherical Harmonics
University of Houston. (Parallelldatorcentrum)
2008 (English)In: The international journal of high performance computing applications, ISSN 1094-3420, E-ISSN 1741-2846, Vol. 22, no 2, 219-230 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2008. Vol. 22, no 2, 219-230 p.
Keyword [en]
fast multipole method, particle dynamics, spherical harmonics, fast Fourier transform, automatic code generation
National Category
Computer and Information Science
URN: urn:nbn:se:kth:diva-59782DOI: 10.1177/1094342008090915ISI: 000257940100007OAI: diva2:476313
QC 20120113Available from: 2012-01-11 Created: 2012-01-11 Last updated: 2012-01-13Bibliographically approved

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Johnsson, Lennart
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