Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1562913 | Computational Materials Science | 2009 | 17 Pages |
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.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Pekka Koskinen, Ville Mäkinen,