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.

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页码：8208 / 8211

页数：4

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