THE REDUCED CELL MULTIPOLE METHOD FOR COULOMB INTERACTIONS IN PERIODIC-SYSTEMS WITH MILLION-ATOM UNIT CELLS

被引：75

作者：

DING, HQ ^{[1
]}

KARASAWA, N ^{[1
]}

GODDARD, WA ^{[1
]}

机构：

[1] CALTECH,BECKMAN INST,CTR MAT SIMULAT,PASADENA,CA 91125

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 196卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)85920-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Standard methods for calculating Coulomb interactions of periodic systems use Ewald-type formulations or minimum image approximations, neither of which is practical for large (million-atom) systems. We describe the reduced cell multipole method which is 38 times faster than the Ewald method for a 4816-atom (unit cell) system. The method scales linearly with the number of atoms in the cell making simulations of million-atom systems practical, as demonstrated in a series of applications on a laboratory workstation.

引用

页码：6 / 10

页数：5

共 12 条

[1]

[Anonymous], 1987, COMPUTER SIMULATION, DOI DOI 10.2307/2938686

[2] AN EFFICIENT PROGRAM FOR MANY-BODY SIMULATION [J].