AN EWALD SUMMATION METHOD FOR PLANAR SURFACES AND INTERFACES

被引：171
作者：
HAUTMAN, J
KLEIN, ML
机构：
[1] Department of Chemistry, University of Pennsylvania, Philadelphia, PA
来源：
MOLECULAR PHYSICS | 1992年 / 75卷 / 02期
基金：
美国国家卫生研究院;
关键词：
D O I：
10.1080/00268979200100301
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 is presented for the summation of long range coulomb interactions in systems with periodicity in two dimensions and a finite thickness in the third dimension: a geometry appropriate for simulations of surfaces and interfaces containing charged particles. The numerical requirements of the method parallel those of the widely used Ewald methods for systems with periodicity in three dimensions. The method is tested using configurations from molecular dynamics simulations of monolayers of chain molecules terminated by polar tail groups.
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收藏
页码：379 / 395
页数：17
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