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 |
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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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