SKM 2023 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Poster Session I

CPP 17.7: Poster

Monday, March 27, 2023, 18:00–20:00, P3

On the Parametrization of Exciton-Phonon Coupling Matrix Elements by Ab Initio Methods — •Maximilian Franz Xaver Dorfner and Frank Ortmann — Department of Chemistry, Technische Universität München, 85748 Garching b. München, Germany

The accurate description of optical or transport properties of organic semiconductors, such as small molecules or polymers requires, besides the electronic degrees of freedom, also the incorporation of the nuclear motion into the theoretical treatment. This is because in these materials the electrons and the core movement are significantly coupled to each other.

This interaction co-determines macroscopic observables, like absorption cross-sections, charge carrier mobilities, or electronic relaxation time-scales. Close to the equilibrium configuration, the interplay of the electronic degrees of freedom and the nuclei can be cast into the form of a Holstein-Peierls model. In this representation, the interaction is characterized by a set of coupling constants, which are typical for a given molecule and dictate behavior in a range around the equilibrium configuration.

Here we present a novel scheme and an implementation for the computation of these effective coupling constants based on the CP2K software package. We benchmark our implementation for a number of molecules and study their non-radiative electronic relaxation behavior by the use of a matrix product state approach.