Efficient calculation of short-range Coulomb energies

Authors
Adamson, RD Dombroski, JP Gill, PMW
Citation
Rd. Adamson et al., Efficient calculation of short-range Coulomb energies, J COMPUT CH, 20(9), 1999, pp. 921-927
Citations number
28
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
20
Issue
9
Year of publication
1999
Pages
921 - 927
Database
ISI
SICI code
0192-8651(19990715)20:9<921:ECOSCE>2.0.ZU;2-R
Abstract
An efficient algorithm for the calculation of short-range Coulomb energies is examined. The algorithm uses a boxing scheme and a prescreening for negl igible integrals to evaluate the short-range Coulomb energy via computation al work that scales only linearly with the size of the system. (C) 1999 Joh n Wiley & Sons, Inc.