Materials simulations using VASP - a quantum perspective to materials science
Materials simulations using VASP - a quantum perspective to materials science
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DOI：
10.1016/j.cpc.2007.02.045
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发表时间：
2007-07-01
影响因子：
6.3
通讯作者：
Hafner, J.
中科院分区：
文献类型：
--
作者：
Hafner, J.
回顾了基于密度泛函理论的材料特性和材料过程的从头算模拟的基本方面，以及它们在维也纳从头算模拟包中各个理论层次的实现。从纳米结构材料、准晶体、表面科学和催化中选择的选定示例说明了最先进的技术。最后，对当前试图使后 DFT 方法适用于材料科学问题的进展进行了简要展望。 (C) 2007 Elsevier B.V. 保留所有权利。
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.