A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 2310759
Author(s) Ghasemi, S. Alireza; Neelov, Alexey; Goedecker, Stefan
Author(s) at UniBasel Goedecker, Stefan
Year 2007
Title A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry
Journal Journal of Chemical Physics
Volume 127
Number 22
Pages / Article-Number 224102
Abstract We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e., periodic in the two directions parallel to the surface and free in the perpendicular direction. In the spirit of the Ewald method, the problem is divided into a short range and a long range part. The charge density responsible for the long range part is represented by plane waves in the periodic directions and by finite elements in the nonperiodic direction. Our method has computational complexity of O(N(g) log(N(g))) with a very small prefactor, where N(g) is the number of grid points.
Publisher AIP Publishing
ISSN/ISBN 0021-9606 ; 1089-7690
edoc-URL https://edoc.unibas.ch/73841/
Full Text on edoc No
Digital Object Identifier DOI 10.1063/1.2804382
PubMed ID http://www.ncbi.nlm.nih.gov/pubmed/18081385
ISI-Number 000251678900008
Document type (ISI) Article
 
   

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