Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

被引：164

作者：

Kohler, B ^{[1
]}

Wilke, S ^{[1
]}

Scheffler, M ^{[1
]}

Kouba, R ^{[1
]}

AmbroschDraxl, C ^{[1
]}

机构：

[1] GRAZ UNIV,INST THEORET PHYS,A-8010 GRAZ,AUSTRIA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1996年 / 94卷 / 01期

关键词：

density functional theory; linearized augmented plane wave method; LAPW; supercell; total energy; forces; structure optimization; molecular dynamics; crystals; surfaces; molecules;

D O I：

10.1016/0010-4655(95)00139-5

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Following the approach of Yu, Singh, and Krakauer [Phys, Rev. B 43 (1991) 6411], we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach, demonstrate the high accuracy of the force calculation, and use them for an efficient geometry optimization of poly-atomic systems.

引用

页码：31 / 48

页数：18

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