Summation methods of Coulomb interactions in computer simulations of a system with one-dimensional periodic boundary conditions

作     者：Bródka, A 

作者机构：Silesian Univ Inst Phys PL-40007 Katowice Poland 

出 版 物：《MOLECULAR PHYSICS》 (分子物理学)

年 卷 期：2003年第101卷第21期

页      面：3177-3184页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0703[理学-化学] 0702[理学-物理学] 

主　　题：Computationally efficient method Molecular-dynamics simulation Point-dipolelattices Ewald-type summation Electrostatic interactions 3-dimensional system Liquid acetone 2directions Quasi-2-dimensional simulations 2-dimensional periodicity 

摘      要：The Ewald-type method, its modified version and the Lekner-type method for summing Coulomb interactions in a system periodic along one direction are presented and compared. Advantages and disadvantages of these methods are discussed, and the methods are tested in molecular dynamics simulations of acetone molecules confined to cylindrical silica pores.