542 citations · 3.8k across the 84 of their papers we have counts for
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Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics
T. A. Niehaus, D. Heringer, B. Torralva +1
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansi…
Quasiparticle energies for large molecules: a tight-binding GW approach
T. A. Niehaus, M. Rohlfing, F. Della Sala +2
We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the m…
A new type of charged defect in amorphous chalcogenides
S. I. Simdyankin, T. A. Niehaus, G. Natarajan +2
We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously p…