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

Autor:	Haugland, Tor S., Ronca, Enrico, Kjønstad, Eirik F., Rubio, Angel, Koch, Henrik
Rok vydání:	2020
Předmět:	Physics - Chemical Physics Quantum Physics
Zdroj:	Phys. Rev. X 10, 041043, 2020
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevX.10.041043
Popis:	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. Comment: 18 pages, 12 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2005.04477 Zobrazit plný text záznamu View this record from Arxiv