Bonn 2025 – scientific programme
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Q: Fachverband Quantenoptik und Photonik
Q 7: Polaritonic Effects in Molecular Systems I (joint session MO/Q)
Q 7.3: Talk
Monday, March 10, 2025, 11:30–11:45, HS XV
Simulation of polaritons in real cavities through a semiclassical approach — •Carlos Bustamante1, Franco Bonafé1, Michael Ruggenthaler1, Maxim Sukharev2, Abraham Nitzan3, and Angel Rubio1 — 1Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany — 2Department of Physics, Arizona State University, Tempe, Arizona, USA — 3Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania, USA
The strong coupling between light and matter reached within optical cavities has opened a new path to modify material properties and chemical reactions. For chemical effects, this strong coupling condition may be achieved when the photonic modes of the cavity resonate with molecular vibrations or electronic transitions, leading to vibrational strong coupling (VSC) and electronic strong coupling (ESC) respectively, creating a hybrid state between light and matter called polaritons. Although this research area is rapidly expanding, the simulation of a realistic experimental setup, capturing all relevant factors, remains a challenge. Our study proposes a semiclassical approach involving the propagation of Maxwell equations on a grid, while incorporating tens to hundreds of molecules using the quantum mechanical simulation software DFTB+. By modelling the mirrors with the Drude permittivity, we can integrate them into the setup to emulate a Fabry-Perot cavity. Our results demonstrate that our setup can accurately represent various experimental observations, including Rabi-splitting and collective effects.
Keywords: Electron dynamics; Born-Oppenheimer Molecular Dynamics; Maxwell; Vibrational strong coupling; Electronic strong coupling