Authors
Citation
B. Delley, FAST CALCULATION OF ELECTROSTATICS IN CRYSTALS AND LARGE MOLECULES, Journal of physical chemistry, 100(15), 1996, pp. 6107-6110
Citations number
10
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
00223654
Volume
100
Issue
15
Year of publication
1996
Pages
6107 - 6110
Database
ISI
SICI code
0022-3654(1996)100:15<6107:FCOEIC>2.0.ZU;2-J
Abstract
A method is presented for efficient calculation of the electrostatic p
otential due to the nuclei and the continuous electronic charge distri
bution in a crystal or a large molecule. Accuracy is under the control
of a single tolerance parameter. The computational cost for the calcu
lation of the static potential on the entire grid and for static energ
y evaluation scales asymptotically as O(N) with a favorable prefactor.