1.8k citations · 5.3k across the 50 of their papers we have counts for
4 papers · 1 filter
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe +2
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear v…
Discovery of a two-dimensional topological insulator in SiTe
Yandong Ma, Liangzhi Kou, Ying Dai +1
Two-dimensional (2D) topological insulators (TIs), a new state of quantum matter, are promising for achieving the low-power-consuming electronic devices owning to the remarkable ro…
Spin polarization in SCC-DFTB
Patrick Melix, Augusto Faria Oliveira, Robert Rüger +1
We evaluate the performance of spin-polarized DFTB within the SCC-DFTB (also known as DFTB2) model. The method has been implemented in the ADF modeling suite. We briefly review how…
Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states
Robert Rüger, Erik van Lenthe, Thomas Heine +1
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment…