Non-periodic boundary conditions for molecular simulations of condensed matter

被引：8
|
作者：
Attard, Phil [1 ]
机构：
[1] Univ Sydney, Sch Chem F11, Sydney, NSW 2006, Australia
来源：
MOLECULAR PHYSICS | 2006年 / 104卷 / 12期
基金：
澳大利亚研究理事会;
关键词：
D O I：
10.1080/00268970600744768
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 formally exact effective boundary potential is defined that can be combined with hard-wall boundary conditions to allow computer simulations to be performed that mimic an infinite system. The effective potential accounts for the interactions that would be present across the boundary if the system were truly infinite. The exact many-body potential is approximated by one- and two-body potentials. The algorithm is implemented and tested for a Lennard-Jones fluid. The advantages of the present formulation over the widely used periodic boundary conditions are discussed.
引用
收藏
页码：1951 / 1960
页数：10
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