Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 120: Focus Session: Nonequilibrium Electron Transfer Across Interfaces in Real Time
O 120.6: Talk
Friday, March 20, 2020, 12:15–12:30, TRE Ma
Real-time first-principles simulations of excitation dynamics in organic systems — •Jannis Krumland1, Ana M. Valencia1, Stefano Pittalis2, Carlo A. Rozzi2, and Caterina Cocchi1 — 1Humboldt-Universität zu Berlin, Germany — 2CNR-NANO Modena, Italy
Recently, the importance of vibronic coupling in the ultrafast dynamics following a photo-excitation in organic molecules has become more and more appreciated, e.g. in the context of charge transfer in photovoltaics. Gaining a deeper understanding of these processes is paramount to fully exploit their technological potential.
Towards a comprehensive description of the excitation dynamics in organic light-absorbing systems, we employ real-time time-dependent density functional theory, which provides a quantum-mechanical description of electron dynamics, coupled to the Ehrenfest scheme for classical molecular dynamics. The ultrafast pulse is explicitly included as a time-dependent external field, while solvents and substrates are modeled implicitly as polarizable continua. Considering ethylene, thiophene, and benzene molecules as building blocks of complex molecular systems, we demonstrate and rationalize the strong interplay between electronic excitations and coupled vibrational modes. The results obtained in such small compounds confirm the prominent role of vibronic coupling in the ultrafast dynamics of molecules.