141 citations · 769 across the 34 of their papers we have counts for
32 papers
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +5
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These…
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…
Hybrid functionals for periodic systems in the density functional tight-binding method
Tammo van der Heide, Bálint Aradi, Ben Hourahine +2
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general asymptot…
Interplay of electron and phonon channels in the refrigeration through molecular junctions
Fatemeh Tabatabaei, Samy Merabia, Bernd Gotsmann +2
Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibriu…
Ground-to-excited derivative couplings for the density functional based tight-binding method: Semi-local and long-range corrected formulations
Thomas A. Niehaus
A derivation of non-adiabatic coupling vectors for the density functional based tight binding method (DFTB) between ground and excited states is presented. The analytical result is…
Towards a simplified description of thermoelectric materials: Accuracy of approximate density functional theory for phonon dispersions
Thomas A. Niehaus, Sigismund T. A. G. Melissen, Balint Aradi +1
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verif…