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

By Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Á. Rubio, Henrik Koch. 2020

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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.

Subfields: Atomic and Molecular Physics, and Optics

View Paper: https://www.semanticscholar.org/paper/5057d33f1bf732c85d3c8680d34ee374e6b329aa