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physics.comp-ph2019
A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations
Franco P. Bonafé, Bálint Aradi, Ben Hourahine +4
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature…
cond-mat.mtrl-sci2019
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…