Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 177, Issue 1-2, Pages 6-13Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2007.02.045
Keywords
density functional theory; materials science; magnetism; quasicrystals; surface science; catalysis; intermetallics; post-DFT approaches
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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.
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