Density-functional tight-binding for beginners

Details Density-functional tight-binding for beginners Density-functional tight-binding for beginners

2009-10-30

arxiv.org/abs/0910.5861v1

Computational materials science 47, 237 (2009)

Physics

Condensed Matter

Materials Science

22 pages, 5 figures, 3 tables

Scientific paper

10.1016/j.commatsci.2009.07.013

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.

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