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DS: Fachverband Dünne Schichten

DS 18: Spins in Molecular Systems

DS 18.8: Hauptvortrag

Donnerstag, 12. März 2026, 17:00–17:30, REC/C213

Insights from Quantum Dynamics Simulations: From Molecules to Organic-Material Interfaces — •Frank Ortmann — Technical University of Munich, Munich, Germany

Understanding charge, exciton and spin dynamics in molecular systems is critical for advancing organic semiconductor-based technologies. We present insights from our work addressing distinct yet complementary aspects of these phenomena for organic-electronics materials. First, we explore charge-transfer dynamics in electron-phonon coupled model systems, identifying regimes such as polaron transport and transient localization, emphasizing their seamless transitions across vibrational modes and temperatures. Second, a comparative analysis of the Matrix Product State (MPS) and Multilayer Multiconfiguration Time-Dependent Hartree (MCTDH) methods demonstrates their efficacy in modeling non-adiabatic exciton dissociation, revealing specific sensitivities to electronic-vibrational entanglement in complex systems. Lastly, we introduce current work toward a general quantum mechanical treatment of spin transport in donor-acceptor systems. These works underline the theoretical advances in capturing the interplay of various degrees of freedom in molecular optoelectronics and spintronics.

Keywords: Charge-transfer dynamics; Organic Semiconductors; Non-adiabatic exciton processes; Electron–vibrational coupling; Molecular optoelectronics and spintronics