Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding

Yihua Song, Artem Samtsevych, Anton Beiersdorfer +4

We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local ato…