Electronic structure calculations of solids using the WIEN2k package for material sciences
Electronic structure calculations of solids using the WIEN2k package for material sciences
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DOI：
10.1016/s0010-4655(02)00206-0
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发表时间：
2002-08-01
影响因子：
6.3
通讯作者：
Madsen, GKH
中科院分区：
文献类型：
--
作者：
Schwarz, K;Blaha, P;Madsen, GKH
在固体电子结构的研究中，增广平面波（APW）方法是求解密度泛函理论（DFT）Kohn-Sham方程的基础。不同的版本和开发步骤进行了讨论，在线性化，全潜力，本地轨道，混合基组，相对论效应和计算方面，在WIEN 2k代码。(C)2002 Elsevier Science B. V.保留所有权利。
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.