Bonn 2025 – wissenschaftliches Programm
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Q: Fachverband Quantenoptik und Photonik
Q 37: Polaritonic Effects in Molecular Systems II (joint session MO/Q)
Q 37.6: Vortrag
Mittwoch, 12. März 2025, 12:15–12:30, HS XV
The complex interplay of collectivity, locality and temperature in polaritonic chemistry — •Dominik Sidler1,2,3, Michael Ruggenthaler2,3, Jacob Horak2,3, Thomas Schnappinger4, and Angel Rubio2,3,5 — 1Paul Scherrer Institut, Villigen, Switzerland — 2Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany — 3The Hamburg Center for Ultrafast Imaging, Hamburg, Germany — 4Stockholm University, Stockholm, Sweden — 5The Flatiron Institute, New York, USA
Despite significant theoretical progress over the past years, still, no consensus has been achieved about the physically relevant mechanism in polaritonic chemistry. Based on ab initio simulations and analytic results, we will explore and identify physical mechanisms that shine light on the interplay of collective strong coupling with local chemical changes. For its detailed microscopic understanding, degeneracies and cavity-induced local polarization patterns seem to play a crucial role. To capture those effects accurately, a fully self-consistent description is vital, since perturbation theory can lead to qualitatively erroneous predictions. Eventually, we demonstrate that the thermal statistic is altered non-trivially by collective strong coupling in optical cavities. Therefore, novel computational methods are required to simulate polaritonic chemistry accurately.
Keywords: Polarizability; Cavity; Thermodynamics; Molecules; Polaritonics