Solution of Poisson's equation for finite systems using plane-wave methods

被引：39

作者：

Castro, A ^{[1
]}

Rubio, A

Stott, MJ

机构：

[1] Univ Valladolid, Dept Fis Teor, E-47011 Valladolid, Spain

[2] Univ Basque Country, Fac Quim, Dept Fis Mat, E-20080 San Sebastian, Spain

[3] CSIC UPV EHU, Ctr Mixto, E-20080 San Sebastian, Spain

[4] Donostia Int Phys Ctr, E-20080 San Sebastian, Spain

[5] Queens Univ, Dept Phys, Kingston, ON K7L 3N6, Canada

来源：

CANADIAN JOURNAL OF PHYSICS | 2003年 / 81卷 / 10期

关键词：

D O I：

10.1139/P03-078

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Reciprocal-space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density-functional-theory code. Two basic methodologies are followed: calculation of correction terms and imposition of a cutoff to the Coulomb potential. We conclude that these methods can be safely applied to finite or aperiodic systems with a reasonable control of speed and accuracy.

引用

页码：1151 / 1164

页数：14

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