Machine-learning adaptive Slater-Koster tables in DFTB reach 95% band-structure accuracy across Ni-O compositions by assigning oxidation-state-specific parameters.
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Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding
Machine-learning adaptive Slater-Koster tables in DFTB reach 95% band-structure accuracy across Ni-O compositions by assigning oxidation-state-specific parameters.