Communication: On the origin of the surface term in the Ewald formula

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TitreCommunication: On the origin of the surface term in the Ewald formula
Type de publicationJournal Article
Year of Publication2014
AuteursBallenegger V.
JournalJOURNAL OF CHEMICAL PHYSICS
Volume140
Pagination161102
Date PublishedAPR 28
Type of ArticleArticle
ISSN0021-9606
Résumé

A transparent derivation of the Ewald formula for the electrostatic energy of a periodic three-dimensional system of point charges is presented. The problem of the conditional convergence of the lattice sum is dealt with by separating off, in a physically natural and mathematically simple way, long-range non-absolutely integrable contributions in the series. The general expression, for any summation order, of the surface (or dipole) term emerges very directly from those long-range contributions. (C) 2014 AIP Publishing LLC.

DOI10.1063/1.4872019