Mainz 2017 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 14: Theory of Coupled Systems

MO 14.6: Vortrag

Donnerstag, 9. März 2017, 12:15–12:30, N 25

Energetics of charge transfer excitations from DFT ground-state calculations — •Rolf Würdemann¹ and Michael Walter^1,2,3 — 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.