Abstract
A new reciprocal space based formalism for treating long range forces in clusters is presented. It will be shown how the new formalism can be incorporated into plane-wave based density function theory calculations, standard Ewald summation calculations, and smooth particle-mesh Ewald calculations to yield accurate and numerically efficient descriptions of long range interactions in cluster systems.
Original language | English (US) |
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Pages (from-to) | 2810-2821 |
Number of pages | 12 |
Journal | Journal of Chemical Physics |
Volume | 110 |
Issue number | 2-12 |
DOIs | |
State | Published - Feb 8 1999 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry