PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS

Authors
DARDEN T YORK D PEDERSEN L
Citation
T. Darden et al., PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS, The Journal of chemical physics, 98(12), 1993, pp. 89-92
Citations number
23
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
98
Issue
12
Year of publication
1993
Pages
89 - 92
Database
ISI
SICI code
0021-9606(1993)98:12<89:PME-AN>2.0.ZU;2-D
Abstract
An N. log(N) method for evaluating electrostatic energies and forces o f large periodic systems is presented. The method is based on interpol ation of the reciprocal space Ewald sums and evaluation of the resulti ng convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.