Revisiting infinite lattice sums with the periodic fast multipole method

被引：43

作者：

Kudin, KN ^{[1
]}

Scuseria, GE ^{[1
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 07期

关键词：

D O I：

10.1063/1.1771634

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：

The evaluation of lattice sums as well as stress lattice sums encountered in the periodic fast multipole method is reinvestigated. Simple, accurate, and efficient recurrence expressions for such sums following the ideas of the renormalization method are derived. The first few nonzero lattice sum terms in a three-dimensional cubic lattice are computed and given in Tables. The practical considerations accompanying the computation of the sums such as convergence and accuracy are discussed. (C) 2004 American Institute of Physics.

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页码：2886 / 2890

页数：5

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