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MO: Fachverband Molekülphysik

MO 11: Theoretical Approaches

MO 11.4: Talk

Tuesday, March 6, 2018, 14:45–15:00, PA 1.150

Improved virtual orbitals for charge transfer excitations in time dependent DFT — •Rolf Würdemann¹ and Michael Walter^2,3 — 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 discuss a way to circumvent this problem 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.