OPTIMIZATION OF THE EWALD SUM FOR LARGE SYSTEMS

被引：132
作者：
FINCHAM, D [1 ]
机构：
[1] UNIV KEELE,DEPT PHYS,KEELE ST5 5BG,STAFFS,ENGLAND
来源：
MOLECULAR SIMULATION | 1994年 / 13卷 / 01期
关键词：
EWALD SUM; LINK CELLS;
D O I：
10.1080/08927029408022180
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：
Techniques are described for optimising the Ewald sum in the simulation of systems containing large numbers of charged particles. Expressions are given for the best choice of parameters to maximise performance for a specified accuracy. The algorithm for the real-space sum uses a ''small-cell'' version of the link-cell method. Various other computational details are discussed. In the simulation of real systems there is considerable scope for speeding the calculation by reducing cutoffs, without loss of accuracy.
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页码：1 / 9
页数：9
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