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cond-mat.mtrl-sci2026
Learning to Converge: Warm-Starting DFTB Self-Consistent Charges with Machine Learning
Maximilian L. Ach, Karsten Reuter, Chiara Panosetti
Semiempirical electronic structure methods such as Density-Functional Tight-Binding (DFTB) offer a computationally efficient approach to molecular and materials simulations, bridgi…
cond-mat.mtrl-sci2026
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…