Journal Article

PreJuSER-49307

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png A particle-particle particle-multigrid algorithm for long range interactions in molecular systems

Sutmann, G.FZJ* ; Steffen, B.

2005
North Holland Publ. Co. Amsterdam

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Please use a persistent id in citations: http://hdl.handle.net/2128/12125  doi:10.1016/j.cpc.2005.03.077

Abstract: A fast method of order O(N) is proposed to calculate interaction energies and forces in molecular systems with open boundaries, exerted by long range Coulomb interactions. The method consists of a fast multigrid Poisson solver for the far field smooth part of the potential and a particle-particle based method for the near field contribution. Boundary conditions are calculated with a multipole expansion method. Test cases are performed for the performance of the method. (c) 2005 Elsevier B.V. All rights reserved.

Keyword(s): J ; multigrid (auto) ; molecular dynamics (auto) ; Poisson equation (auto) ; compact solvers (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Zentralinstitut für Angewandte Mathematik (ZAM)

Research Program(s):

1. Betrieb und Weiterentwicklung des Höchstleistungsrechners (I03)

Appears in the scientific report 2005

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Database coverage:

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