Parameter tables for: Three-Center Tight-Binding together with Multipolar Auxiliary Functions KU Leuven
General information
This dataset contains ab-initio tight-binding parameters for selected element combinations and exchange-correlation functionals. All files have been generated with the Hotcent code (v2.0.0-rc.2) and are primarily intended for use with the Tibi program (>= v1.0.0-rc.1). Hotcent and Tibi are freely available at https://gitlab.com/mvdb/hotcent and https://gitlab.com/mvdb/tibi, respectively.
This dataset may, for example, be used to reproduce the three-center tight-binding calculations in the following work, which also describes in more detail how ...