Electronic structure calculations of solids using the WIEN2k package for material sciences

被引：1681

作者：

Schwarz, K ^{[1
]}

Blaha, P ^{[1
]}

Madsen, GKH ^{[1
]}

机构：

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

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2002年 / 147卷 / 1-2期

关键词：

density functional theory; augmented plane wave method; electronic structure; WIEN2k;

D O I：

10.1016/S0010-4655(02)00206-0

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In studies of the electronic structure of solids, the augmented plane wave (APW) method is the basis for the solution of the Kohn-Sham equations of density functional theory (DFT). The different versions and developing steps are discussed in terms of linearization, full potential, local orbitals, mixed basis sets, relativistic effects and computational aspects, as employed in the WIEN2k code. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：71 / 76

页数：6

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