Density-functional tight-binding for beginners

作者：Koskinen Pekka^*; Makinen Ville

来源：Computational Materials Science, 2009, 47(1): 237-253.

DOI：10.1016/j.commatsci.2009.07.013

• DFTB
• Tight-binding
• Density-functional theory
• Electronic structure simulations

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.

• 出版日期2009-11