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

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...

Full description

Saved in:

Bibliographic Details
Published in:	Physical review. X Vol. 10; no. 4; p. 041043
Main Authors:	Haugland, Tor S., Ronca, Enrico, Kjønstad, Eirik F., Rubio, Angel, Koch, Henrik
Format:	Journal Article
Language:	English
Published:	College Park American Physical Society 02-12-2020
Subjects:	Charge transfer Chemical reactions Clusters Coupling (molecular) Couplings Electromagnetic fields Excitation Holes Optical properties Photochemistry Polaritons Potential energy Quantum electrodynamics Quantum theory
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	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.
ISSN:	2160-3308 2160-3308
DOI:	10.1103/PhysRevX.10.041043