Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Polaritonic coupled-cluster theory

Mordovina, Uliana, Bungey, Callum, Appel, Heiko, Knowles, Peter J., Rubio, Angel and Manby, Frederick R. 2020. Polaritonic coupled-cluster theory. Physical Review Research 2 (2) , 023262. 10.1103/PhysRevResearch.2.023262

[thumbnail of PhysRevResearch.2.023262.pdf]
PDF - Published Version
Available under License Creative Commons Attribution.

Download (1MB) | Preview


We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show benchmark results for model molecular Hamiltonians coupled to cavity photons. By comparing to full configuration interaction results for various ground-state properties and optical spectra, we demonstrate that our method captures all key features present in the exact reference, including Rabi splittings and multiphoton processes. Furthermore, a path on how to incorporate our bosonic extension of coupled-cluster theory into existing quantum chemistry programs is given.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Additional Information: Published by the American Physical Society under the terms of theCreative Commons Attribution 4.0 International license.
Publisher: American Physical Society
ISSN: 2643-1564
Date of First Compliant Deposit: 16 June 2020
Date of Acceptance: 14 April 2020
Last Modified: 23 May 2022 14:31

Citation Data

Cited 31 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item


Downloads per month over past year

View more statistics