2020/05/31 by Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad +2 · 1 citation
Physics and Astronomy · #physics.chem-ph #quant-ph
paper · pdf · doi:10.1103/physrevx.10.041043
published as Phys. Rev. X 10, 041043, 2020 · 18 pages, 12 figures
arxiv created 2020/10/15 · arxiv updated 2020/12/07
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.