Damped gradient iteration and multigrid relaxation:: tools for electronic structure calculations using orbital density-functionals

被引：10

作者：

Kümmel, S ^{[1
]}

机构：

[1] Max Planck Inst Phys Komplexer Syst, Div Elect Struct Finite Syst, D-01187 Dresden, Germany

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2004年 / 201卷 / 01期

关键词：

electronic structure calculations; density-functional theory; orbital functionals; multigrid methods; finite difference methods; gradient iteration;

D O I：

10.1016/j.jcp.2004.05.018

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A method for efficient solution of the Kohn-Sham equations, the central equations of density-functional electronic structure calculations, is presented. It combines the simplicity of the damped gradient iteration with the efficiency of multigrid techniques. The long-standing problem of calculating the optimized effective potential of Kohn-Sham theory for orbital density functionals has been solved with this algorithm. (C) 2004 Elsevier Inc. All rights reserved.

引用

页码：333 / 343

页数：11