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

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Abstract

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
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:	20 Oct 2020 16:15
URI:	http://orca.cf.ac.uk/id/eprint/132474

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