Coupled cluster theory for molecular polaritons*

I will present our recently developed ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory (QED-CC)¹ provides a nonperturbative description of cavity-induced effects in ground and excited states. Using this theory, we show how quantum fields can be used to manipulate charge transfer and photochemical properties of molecules. We propose a strategy to lift electronic degeneracies and induce modifications in the ground-state potential energy surface close to a conical intersection. Cavity-induced modulation of intermolecular interactions are also discussed.²

1. Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Angel Rubio, and Henrik Koch, Phys. Rev. X 10, 041043 (2020).
2. Tor S. Haugland, Christian Schäfer, Enrico Ronca, Angel Rubio, and Henrik Koch, arXiv:2012.01080 [physics.chem-ph]