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Regensburg 2022 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 12: Poster 1

CPP 12.20: Poster

Monday, September 5, 2022, 18:00–20:00, P1

Improved virtual orbitals for charge transfer excitations in time dependent DFT — •Rolf Würdemann1 and Michael Walter2,31Freiburger Materialforschungszentrum, Freiburg, Germany — 2Freiburger Zentrum für interaktive Werkstoffe und bioinspirierte Technologien, Freiburg, Germany — 3Fraunhofer-Institut für Werkstoffmechanik, Freiburg, Germany

Charge transfer excitations (CTE) are of high importance in photovoltaics, 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 an 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 can obtained by means of DFT ground-state calculations using IVOs[1].

[1] R. Würdemann, M. Walter, J. Chem. Theory Comput. 2018, 14, 7, 3667-3676

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