Bonn 2025 – scientific programme

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MO: Fachverband Molekülphysik

MO 30: Molecular Spectroscopy and Theoretical Approaches

MO 30.7: Talk

Friday, March 14, 2025, 16:00–16:15, HS XVI

Calculating excitonic interactions using transition currents with application to PTCDA — •Grace Hsiao-Han Chuang and Alexander Eisfeld — Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Str 38, Dresden

We calculate the excitonic interaction of the PTCDA dimer without overlapping molecular wavefunctions, focusing on transition charge and current density. These quantities are derived from post-processing the numerical wavefunction using electronic structure theory. Additionally, we present a homemade algorithm designed to efficiently and cost-effectively capture these two quantities. To validate the dipole approximation, we also compute accurate numerical values for a typical arrangement of PTCDA on a monolayer.

Keywords: macroscopic QED; open quantum system; aggregate; system-bath interaction; Casimir-Polder forces