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  Polaritonic coupled-cluster theory

Mordovina, U., Bungey, C., Appel, H., Knowles, P. J., Rubio, A., & Manby, F. R. (2020). Polaritonic coupled-cluster theory. Physical Review Research, 2(2): 023262. doi:10.1103/PhysRevResearch.2.023262.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-443D-B Version Permalink: http://hdl.handle.net/21.11116/0000-0007-4014-A
Genre: Journal Article

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PhysRevResearch.2.023262.pdf (Publisher version), 2MB
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PhysRevResearch.2.023262.pdf
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the Max Planck Society.
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2020
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© the Author(s)

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https://arxiv.org/abs/1909.02401 (Preprint)
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 Creators:
Mordovina, U.1, 2, Author              
Bungey, C.3, Author
Appel, H.1, 2, Author              
Knowles, P. J.4, Author
Rubio, A.1, 2, 5, Author              
Manby, F. R.3, Author
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free Electron Laser Science, ou_persistent22              
3Centre for Computational Chemistry, School of Chemistry, University of Bristol, ou_persistent22              
4School of Chemistry, Cardiff University, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), Flatiron Institute, ou_persistent22              

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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.

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Language(s): eng - English
 Dates: 2019-09-052020-04-142020-06-022020-06-02
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 1909.02401
DOI: 10.1103/PhysRevResearch.2.023262
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Title: Physical Review Research
Source Genre: Journal
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Publ. Info: College Park, Maryland, United States : American Physical Society (APS)
Pages: - Volume / Issue: 2 (2) Sequence Number: 023262 Start / End Page: - Identifier: ISSN: 2643-1564
CoNE: https://pure.mpg.de/cone/journals/resource/2643-1564