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MO: Fachverband Molekülphysik
MO 2: Polaritonic Effects in Molecular Systems I (joint session MO/Q)
MO 2.8: Vortrag
Montag, 10. März 2025, 12:45–13:00, HS XV
Impact of dipole self-energy on cavity-induced nonadiabatic dynamics — Csaba Fábri1,2, Gábor J. Halász3, Lorenz S. Cederbaum4, and •Ágnes Vibók1 — 1HUN-REN–ELTE Complex Chemical Systems Research Group, Budapest, Hungary — 2Department of Theoretical Physics, Debrecen University, Debrecen, Hungary — 3Institute of Informatics, Debrecen University, Debrecen, Hungary — 4Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Heidelberg, Germany
The coupling of matter to the quantized electromagnetic field of a plasmonic or optical cavity can be harnessed to modify and control the chemical and physical properties of molecules. In optical cavities, a term known as the dipole self-energy (DSE) appears in the Hamiltonian to assure gauge invariance.
We study the impact of the DSE on cavity-induced nonadiabatic dynamics in a realistic system. For that purpose, various matrix elements of the DSE are computed as functions of the nuclear coordinates and the dynamics of the system after laser excitation is investigated. The cavity is known to induce conical intersections between polaritons, which gives rise to substantial nonadiabatic effects. The DSE is shown to slightly affect these light-induced conical intersections and, in particular, break their symmetry.
Keywords: Polaritonic Chemistry; Cavity Quantum Electrodynamics; Dipole-self-energy