Electrostatic interactions in computer simulations of a three-dimensional system periodic in two directions:: Ewald-type summation

被引：30
|
作者：
Bródka, A [1 ]
Grzybowski, A [1 ]
机构：
[1] Univ Silesia, Inst Phys, PL-40007 Katowice, Poland
来源：
JOURNAL OF CHEMICAL PHYSICS | 2002年 / 117卷 / 18期
关键词：
D O I：
10.1063/1.1513151
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：
We show analytically that the two-dimensional Ewald summation of the Coulomb and dipole-dipole interaction energy may be approximated by the conventional three-dimensional Ewald method. However, an empty space must be introduced in the simulation box, and \M\(2)/3 must be replaced with M-z(2), where M is the total dipole moment of the system and M-z is its component along the nonperiodicity direction. (C) 2002 American Institute of Physics.
引用
收藏
页码：8208 / 8211
页数：4
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