Density-functional tight-binding for beginners

2009/08/23 by Pekka Koskinen, Ville Mäkinen · 7 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Engineering · Physics and Astronomy · #Fullerene Chemistry and Applications #Molecular Junctions and Nanostructures #Protein Structure and Dynamics #cond-mat.mtrl-sci #cond-mat.other

paper · pdf · doi:10.1016/j.commatsci.2009.07.013

published as Computational materials science 47, 237 (2009) · 22 pages, 5 figures, 3 tables

openalex publication_date 2009/08/23 · arxiv created 2009/10/30 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

Citations

• Handbook of Mathematics
• Generalized Gradient Approximation Made Simple
• Numerical atomic orbitals for linear scaling
• Special points for Brillouin-zone integrations
• The electronic properties of graphene

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