Rapid calculation of two-dimensional Ewald summation

被引：84

作者：

Kawata, M

Mikami, M

机构：

[1] Natl Inst Adv Interdisciplinary Res, Computat Sci Grp, Tsukuba, Ibaraki 3058562, Japan

[2] Natl Inst Mat & Chem Res, Dept Phys Chem, Tsukuba, Ibaraki 3058565, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 340卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)00378-5

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 computationally efficient method was developed to implement the Ewald summation in calculations for Coulomb interactions in three-dimensional (3D) systems with two-dimensional (2D) periodicity. The computational efficiency and accuracy of this method was evaluated for water systems enclosed in various rectangular parallelepiped boxes (cube, quadratic prism, and slab) and with 2D periodicity. Compared with existing computational methods, this method showed a significant reduction in computational time for all systems examined and was sufficiently accurate for calculating the Coulomb interactions in 3D systems with 2D periodicity, independent of the shape of the simulation box. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：157 / 164

页数：8

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