THE NUMERICAL ACCURACY OF TRUNCATED EWALD SUMS FOR PERIODIC-SYSTEMS WITH LONG-RANGE COULOMB INTERACTIONS

被引：55

作者：

HUMMER, G

机构：

[1] Theoretical Biology and Biophysics Group T-10, Los Alamos National Laboratory, Los Alamos

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 235卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(95)00117-M

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：

Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. An analysis is presented of the errors arising from truncating the infinite real- and Fourier-space lattice sums in the Ewald formulation. An optimal choice is derived for the Fourier-space cutoff given a screening parameter eta. It is found that the number of vectors in Fourier space required to achieve a given accuracy scales with eta(3). The proposed method can be used to determine computationally efficient parameters for Ewald sums, to assess the quality of Ewald-sum implementations, and to compare different implementations.

引用

页码：297 / 302

页数：6

共 14 条

[1]

Allen M.P., 1987, COMPUTER SIMULATION

[2] MOLECULAR-DYNAMICS SIMULATIONS OF WATER WITH EWALD SUMMATION FOR THE LONG-RANGE ELECTROSTATIC INTERACTIONS [J].