Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 47, Issue 1, Pages 237-253Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2009.07.013
Keywords
DFTB; Tight-binding; Density-functional theory; Electronic structure simulations
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Funding
- Academy of Finland [121701, 118054]
- Academy of Finland (AKA) [118054, 121701, 118054, 121701] Funding Source: Academy of Finland (AKA)
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This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for parametrization: how to calculate pseudo-atomic orbitals and matrix elements, and especially how to systematically fit the short-range repulsions. Our scope is neither to provide a historical review nor to make performance comparisons, but to give beginner's guide for this approximate, but in many ways invaluable, electronic structure simulation method-now freely available as an open-source software package, hotbit. (C) 2009 Elsevier B.V. All rights reserved.
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