An alternative to Ewald sums, part 2: The Coulomb potential in a periodic system

被引：21

作者：

Sperb, R ^{[1
]}

机构：

[1] ETH, Sect Angew Math, CH-8092 Zurich, Switzerland

来源：

MOLECULAR SIMULATION | 1999年 / 22卷 / 03期

关键词：

Coulomb potential; Ewald sums;

D O I：

10.1080/08927029908022096

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：

The formulae for the Coulomb potential derived in this paper apply to the situation most commonly encountered in applications: a basic cell containing N charges and their periodic images. The Coulomb energy or the Coulomb forces can then be calculated using e.g., Ewald sums. The formulae given here have several advantages over the Ewald technique, in particular when N is large.

引用

页码：199 / 212

页数：14

共 9 条

[1] SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS [J].