Communication: On the origin of the surface term in the Ewald formula
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Titre | Communication: On the origin of the surface term in the Ewald formula |
Type de publication | Journal Article |
Year of Publication | 2014 |
Auteurs | Ballenegger V. |
Journal | JOURNAL OF CHEMICAL PHYSICS |
Volume | 140 |
Pagination | 161102 |
Date Published | APR 28 |
Type of Article | Article |
ISSN | 0021-9606 |
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. |
DOI | 10.1063/1.4872019 |