This repository contains Slater-Koster files developed by the Voss group for the electronic structure calculations of transition metals, ranging from Scandium (Sc) to Gold (Au). These files are specifically optimized for use with the DFTB+ code.
In addition to the .skf files, the repository includes Python dictionaries containing atomic spin constants. These constants have been derived from free atomic calculations and optimized for bulk material simulations.
The parameters are provided for the following exchange-correlation functionals:
- GGA-PBE
- GGA-PBEsol
- GGA-rPBE
- LDA
To use these Slater-Koster files with DFTB+, ensure that the path to the .skf files is correctly specified in your input files. Atomic spin constants can additionaly be used through the SpinConstants DFTB+ key-word in spin-polarized calculations.
When utilizing the files in this repository, please refer to them collectively as "SOAC" parameters. The SOAC method was developed in the following study, which should be cited in any related publications:
F. Balzaretti and J. Voss, J. Chem. Theory Comput., 2024, 20, 16, 7272–7286. DOI