2 papers
cond-mat.mtrl-sci2026
Determination of Density Functional Tight Binding Models for Cerium-containing Materials
Nir Goldman, Artem Samtsevych, Chiara Panosetti
We have developed Density Functional Tight Binding models for cerium and cerium oxide with generalized gradient approximation and hybrid functionals that accurately predict the ele…
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…