Force calculation for orbital-dependent potentials with FP-(L)APW plus lo basis sets

被引：25

作者：

Tran, Fabien ^{[1
]}

Kunes, Jan ^{[2
,3
]}

Novak, Pavel ^{[3
]}

Blaha, Peter ^{[1
]}

Marks, Laurence D. ^{[4
]}

Schwarz, Karlheinz ^{[1
]}

机构：

[1] Vienna Univ Technol, Inst Mat Chem, A-1060 Vienna, Austria

[2] Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnet, D-86135 Augsburg, Germany

[3] Acad Sci Czech Republic, Inst Phys, CZ-16253 Prague 6, Czech Republic

[4] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2008年 / 179卷 / 11期

基金：

奥地利科学基金会; 美国国家科学基金会;

关键词：

Computational materials science; Density functional theory; Forces; Structure optimization; Strongly correlated materials;

D O I：

10.1016/j.cpc.2008.06.015

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Within the linearized augmented plane-wave method for electronic structure calculations, a force expression was derived for such exchange-correlation energy functionals that lead to orbital-dependent potentials (e.g.. LDA + U or hybrid methods). The forces were implemented into the WIEN2k code and were tested oil systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：784 / 790

页数：7

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