Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

• URL: http://arxiv.org/abs/2005.04477v2
• Date: Thu, 15 Oct 2020 16:55:57 GMT
• Title: Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
• Authors: Tor S. Haugland, Enrico Ronca, Eirik F. Kj{\o}nstad, Angel Rubio and Henrik Koch
• Abstract summary: Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects. We show how quantum fields can be used to manipulate charge transfer and photochemical properties of molecules.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative 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.

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