Dresden 2020 – scientific programme
The DPG Spring Meeting in Dresden had to be cancelled! Read more ...
Parts | Days | Selection | Search | Updates | Downloads | Help
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 50: Poster Session III
CPP 50.19: Poster
Tuesday, March 17, 2020, 14:00–16:00, P1C
Improved virtual orbitals for charge transfer excitations in time dependent DFT — •Rolf Würdemann1 and Michael Walter2,3 — 1reiburger Materialforschungszentrum, Freiburg, Germany — 2Freiburger Zentrum für interaktive Werkstoffe und bioinspirierte Technologien, Freiburg, Germany — 3Institut für Werkstoffmechanik, Freiburg, Germany
Charge transfer excitations (CTE) are of high importance in photo- volatics, 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 dis- cuss 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[1].
[1] R. Würdemann, M. Walter, J. Chem. Theory Comput. 2018, 14, 7, 3667-3676