Three-dimensional Ewald method with correction term for a system periodic in one direction

被引：20

作者：

Bródka, A ^{[1
]}

Sliwinski, P ^{[1
]}

机构：

[1] Silesian Univ, Inst Phys, PL-40007 Katowice, Poland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 12期

关键词：

D O I：

10.1063/1.1649311

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 three-dimensional Ewald summation formula with a shape-dependent correction term for Coulomb interactions in systems with one-dimensional periodicity is derived. Test molecular dynamics simulations of acetone molecules in cylindrical silica pores show that the formula is efficient only when size of the system in a plane perpendicular to the periodicity direction is small in comparison with the periodicity length. (C) 2004 American Institute of Physics.

引用

页码：5518 / 5523

页数：6

共 28 条

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[2]

[Anonymous], 1964, Handbook of mathematical functions

[3]

Arnold A, 2002, J CHEM PHYS, V117, P2496, DOI 10.1063/1.1491955

[4] Dynamics of liquid acetone: Computer simulation [J].