期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 177, 期 1-2, 页码 6-13出版社
ELSEVIER
DOI: 10.1016/j.cpc.2007.02.045
关键词
density functional theory; materials science; magnetism; quasicrystals; surface science; catalysis; intermetallics; post-DFT approaches
The fundamental aspects of ab-initio simulations of materials properties and of processes in materials based on density-functional theory, and their implementation at various levels of theory in the Vienna ab-initio simulation package are reviewed. The state-of-the-art is illustrated at selected examples, chosen from nanostructured materials, quasicrystals, surface science and catalysis. Finally a brief outlook is given on current developments attempting to make post-DFT approaches applicable to materials-science problems. (C) 2007 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据