CALCULATION OF THE COULOMB INTERACTIONS IN CONDENSED MATTER SIMULATION

被引：9

作者：

RYCERZ, ZA ^{[1
]}

机构：

[1] HITACHI LTD,CENT RES LAB,KOKUBUNJI,TOKYO 185,JAPAN

来源：

MOLECULAR SIMULATION | 1992年 / 9卷 / 05期

关键词：

EWALD SUMS; IONIC SYSTEMS; MOLECULAR DYNAMICS;

D O I：

10.1080/08927029208049125

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：

A method order of N for molecular dynamics (MD) simulation of multi-component ionic systems is described. The accuracy of various MD results and efficiency of simulation are discussed in terms of the range of the r-space and q-space Ewald sums. It has been shown that for large enough systems (order of 10(3) particles) the q-space sum can be neglected without worsening the quality of MD results. Its ommission additionally accelerates the 0(N) method described by one to two orders of magnitude and make it possible to simulate on a mainframe the systems containing order of 10(6) particles.

引用

页码：327 / 349

页数：23

共 22 条

[1] TAMING THE EWALD SUM IN THE COMPUTER-SIMULATION OF CHARGED SYSTEMS [J].