Density-functional tight-binding for beginners

By Pekka Koskinen, Ville Makinen. 2009

380 citations recorded by the source corpus.

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 .

Subfields: Electrical and Electronic Engineering, Molecular Biology, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/a48bc8fe080e50c9e274ab4797ca8f83a1da00e6

Citations in the corpus

• The atomic simulation environment-a Python library for working with atoms. (2017, neutral): “com/pekkosk/hotbit/ [35] Python Dacapo https://wiki.”