Erlangen 2018 – scientific programme
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MO: Fachverband Molekülphysik
MO 22: Posters 3: Experimental and Theoretical Techniques and High Resolution Spectroscopy
MO 22.14: Poster
Thursday, March 8, 2018, 16:15–18:15, Zelt West
Improved virtual orbitals for charge transfer excitations in time dependent DFT — •Rolf Würdemann1 and Michael Walter2,3 — 1FMF, Universität Freiburg, Freiburg, Germany — 2FIT, Universität Freiburg, Freiburg, Germany — 3IWM, Freiburg, Germany
Charge transfer excitations (CTE) are of high importance in photovolatics, organic electronics and molecular and organic magnetism. Range separated funtionals (RSF) can be used to correctly determine the energetics of CTEs within linear response time dependent density functional theory (TDDFT).
TDDFT becomes numerically very demanding on grids if hybrid or RSF are used due to the inclusion of exact exchange derived from Hartree-Fock theory.
We present the implementation of RSF on real space grids and discuss a way to circumvent the problem mentioned above by utilizing Huzinagas improved virtual orbitals (IVOs) that form an improved basis for this type of calculations. The CTE energetics may be even obtained by means of DFT ground-state calculations using IVOs.