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

共 41 条

[21] Ionic and electronic structure of sodium clusters up to N=59 [J].

Kümmel, S ;

Brack, M ;

Reinhard, PG .

PHYSICAL REVIEW B, 2000, 62 (11) :7602-7613

[22] Optimized effective potential made simple:: Orbital functionals, orbital shifts, and the exact Kohn-Sham exchange potential -: art. no. 035103 [J].

Kümmel, S ;

Perdew, JP .

PHYSICAL REVIEW B, 2003, 68 (03)

[23] Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange -: art. no. 043004 [J].

Kümmel, S ;

Perdew, JP .

PHYSICAL REVIEW LETTERS, 2003, 90 (04) :4

[24] Two avenues to self-interaction correction within Kohn-Sham theory:: unitary invariance is the shortcut [J].

Kümmel, S ;

Perdew, JP .

MOLECULAR PHYSICS, 2003, 101 (09) :1363-1368

[25] Ionic and electronic structure of sodium clusters up to N=59 (vol B62, pg 7602, 2000) -: art. no. 129902 [J].

Kümmel, S ;

Brack, M ;

Reinhard, PG .

PHYSICAL REVIEW B, 2001, 63 (12)

[26]

KUMMEL S, IN PRESS

[27]

LEGRAND C, 2002, J PHYS B ATOM MOL PH, V35, P1

[28] HELLMANN-FEYNMAN, VIRIAL, AND SCALING REQUISITES FOR THE EXACT UNIVERSAL DENSITY FUNCTIONALS - SHAPE OF THE CORRELATION POTENTIAL AND DIAMAGNETIC SUSCEPTIBILITY FOR ATOMS [J].

LEVY, M ;

PERDEW, JP .

PHYSICAL REVIEW A, 1985, 32 (04) :2010-2021

[29] Octopus: a first-principles tool for excited electron-ion dynamics [J].

Marques, MAL ;

Castro, A ;

Bertsch, GF ;

Rubio, A .

COMPUTER PHYSICS COMMUNICATIONS, 2003, 151 (01) :60-78

[30]

Perdew J. P., 2001, DENSITY FUNCTIONAL T

← 1 2 3 4 5 →