6533b858fe1ef96bd12b592a
RESEARCH PRODUCT
Density-functional tight-binding for beginners
Pekka KoskinenVille Mäkinensubject
Condensed Matter - Materials Science010304 chemical physicsGeneral Computer ScienceChemistryMaterials Science (cond-mat.mtrl-sci)FOS: Physical sciencesGeneral Physics and Astronomy02 engineering and technologyGeneral Chemistry021001 nanoscience & nanotechnologySoftware package01 natural sciencesCondensed Matter - Other Condensed MatterComputational MathematicsFormalism (philosophy of mathematics)Tight bindingMechanics of MaterialsComputational chemistry0103 physical sciencesCalculusGeneral Materials ScienceDensity functional theory0210 nano-technologyParametrizationOther Condensed Matter (cond-mat.other)description
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-11-01 | Computational Materials Science |