2 papers
cond-mat.mtrl-sci2015
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Vitalij Lutsker, Balint Aradi, Thomas A. Niehaus
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomisti…
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…