Efficient and accurate three-dimensional Poisson solver for surface problems

被引：100

作者：

Genovese, Luigi ^{[1
]}

Deutsch, Thierry

Goedecker, Stefan

机构：

[1] CEA, SP2M L Sim, Dept Rech Fondamentale La Matiere Condensee, F-38054 Grenoble, France

[2] Univ Basel, Inst Phys, CH-4056 Basel, Switzerland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 05期

关键词：

D O I：

10.1063/1.2754685

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：

We present a method that gives highly accurate electrostatic potentials for systems where we have periodic boundary conditions in two spatial directions but free boundary conditions in the third direction. These boundary conditions are needed for all kinds of surface problems. Our method has an O(N log N) computational cost, where N is the number of grid points, with a very small prefactor. This Poisson solver is primarily intended for real space methods where the charge density and the potential are given on a uniform grid.

引用

页数：6

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