Electrostatics in periodic slab geometries. II

被引：74

作者：

de Joannis, J ^{[1
]}

Arnold, A ^{[1
]}

Holm, C ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 117卷 / 06期

关键词：

D O I：

10.1063/1.1491954

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：

In our preceeding Paper I [Ref. 16] a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction" which adapts any standard three-dimensional summation method to slab-like conditions. Here the implementation of the layer correction is considered in detail for the standard Ewald (EW3DLC) and the P3M mesh Ewald (P3MLC) methods. In particular this method offers a strong control on the accuracy and an improved computational complexity of O(N log N) for mesh-based implementations. We derive anisotropic Ewald error formulas and give some fundamental guidelines for optimization. A demonstration of the accuracy, error formulas and computation times for typical systems is also presented.(C) 2002 American Institute of Physics.

引用

页码：2503 / 2512

页数：10

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