2 papers
physics.comp-ph2024
Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight-binding
Tammo van der Heide, Ben Hourahine, Bálint Aradi +2
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization a…
cond-mat.mtrl-sci2013
Extensions of the time-dependent density functional based tight-binding approach
A. Domínguez, B. Aradi, T. Frauenheim +2
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marke…