Citation
Zh. Duan et R. Krasny, An Ewald summation based multipole method, J CHEM PHYS, 113(9), 2000, pp. 3492-3495
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606
→ ACNP
Volume
113
Issue
9
Year of publication
2000
Pages
3492 - 3495
Database
ISI
SICI code
0021-9606(20000901)113:9<3492:AESBMM>2.0.ZU;2-Z
Abstract
We present a method for evaluating Coulomb interactions in periodic molecul
ar systems. The real space term in Ewald summation is accelerated using a t
ree code in which interactions between clusters and distant particles are a
pproximated by multipole expansions. The performance is reported for water
systems. (C) 2000 American Institute of Physics. [S0021-9606(00)52333-2].