Impact of Dipole Self-Energy on Cavity-Induced Nonadiabatic Dynamics

• DOI: 10.1021/acs.jctc.4c01454
• Publication Date: 2025-01-07T17:37:03Z
• Authors: Csaba Fábri; Gábor J. Halász; Jaroslav Hofierka; Lorenz S. Cederbaum; Ágnes Vibók
• Keywords: Hamiltonian (control theory)

The coupling of matter to the quantized electromagnetic field a plasmonic or optical cavity can be harnessed modify and control chemical physical properties molecules. In cavities, term known as dipole self-energy (DSE) appears in Hamiltonian ensure gauge invariance. aim this work is twofold. First, we introduce method, which has its own merits complements existing methods, compute DSE. Second, study impact DSE on cavity-induced nonadiabatic dynamics realistic system. For that purpose, various matrix elements are computed functions nuclear coordinates system after laser excitation investigated. induce conical intersections between polaritons, gives rise substantial effects. shown slightly affect these light-induced and, particular, break their symmetry.