Density-functional tight-binding for beginners
Abstract
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.
Main Authors
Format
Articles
Research article
Published
2009
Series
Publication in research information system
Publisher
Elsevier
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-202411137242Käytä tätä linkitykseen.
Review status
Peer reviewed
ISSN
0927-0256
DOI
https://doi.org/10.1016/j.commatsci.2009.07.013
Language
English
Published in
Computational Materials Science
Citation
- Koskinen, P., & Mäkinen, V. (2009). Density-functional tight-binding for beginners. Computational Materials Science, 47(1), 237-253. https://doi.org/10.1016/j.commatsci.2009.07.013
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Additional information about funding
Academy of Finland is acknowledged for funding though Projects 121701 and 118054.
Copyright© 2009 Elsevier