2 papers
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…
cond-mat.mtrl-sci2024
Broad Yet Narrow: Super-resolution techniques to simulate electronic spectra of large molecular systems
Matthias Kick, Ezra Alexander, Anton Beiersdorfer +1
An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Ny…