Mainz 2017 – scientific programme
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MO: Fachverband Molekülphysik
MO 14: Theory of Coupled Systems
MO 14.6: Talk
Thursday, March 9, 2017, 12:15–12:30, N 25
Energetics of charge transfer excitations from DFT ground-state calculations — •Rolf Würdemann1 and Michael Walter1,2,3 — 1FMF, Universität Freiburg, Freiburg, Germany — 2FIT, Universität Freiburg, Freiburg, Germany — 3IWM, Freiburg, Germany
Charge transfer excitations (CTE) are of interest in photovolatics, organic electronics and molecular and organic magnetism. The energetics of CTE can be calculated by linear response time dependent density functional theory (lrTDDFT) using range separated functionals (RSF).
Compared to ground-state calculations, the use of lrTDDFT is computational very demanding.
Applying Huzinaga's improved virtual orbitals from Hartree-Fock Theory, we present a way to calculate the energetics of CTE using RSF by means of DFT ground-state calculations.