Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
Peer reviewed, Journal article
Published version
Åpne
Permanent lenke
https://hdl.handle.net/11250/2722305Utgivelsesdato
2020Metadata
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- Institutt for kjemi [1402]
- Publikasjoner fra CRIStin - NTNU [38576]
Originalversjon
10.1103/PhysRevX.10.041043Sammendrag
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 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.