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

Haugland, T. S., Ronca, E., Kjønstad, E. F., Rubio, A., & Koch, H. (2020). Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States. Physical Review X, 10(4): 041043. doi:10.1103/PhysRevX.10.041043.

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PhysRevX.10.041043.pdf (Publisher version), 3MB
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PhysRevX.10.041043.pdf
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Open Access. - 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.
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© the Author(s). Published by the American Physical Society
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QED_CC_supplemental_information.pdf (Supplementary material), 40KB
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https://arxiv.org/abs/2005.04477 (Preprint)
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https://dx.doi.org/10.1103/PhysRevX.10.041043 (Publisher version)
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https://dx.doi.org/10.1103/Physics.13.190 (Supplementary material)
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Viewpoint: "A Comprehensive Framework for Modeling Molecular Polaritons" by P. Narang

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 Creators:
Haugland, T. S.1, Author
Ronca, E.2, 3, Author              
Kjønstad, E. F.1, Author
Rubio, A.3, 4, 5, Author              
Koch, H.1, 6, Author
Affiliations:
1Department of Chemistry, Norwegian University of Science and Technology, ou_persistent22              
2Istituto per i Processi Chimico Fisici del CNR (IPCF-CNR), ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
5Nano-Bio Spectroscopy Group, Departimento de Física de Materiales, Universidad del País Vasco, ou_persistent22              
6Scuola Normale Superiore, ou_persistent22              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2020-09-062020-05-092020-10-142020-12-02
 Publication Status: Published online
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2005.04477
DOI: 10.1103/PhysRevX.10.041043
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Title: Physical Review X
  Abbreviation : Phys. Rev. X
Source Genre: Journal
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Publ. Info: New York, NY : American Physical Society
Pages: - Volume / Issue: 10 (4) Sequence Number: 041043 Start / End Page: - Identifier: Other: 2160-3308
CoNE: https://pure.mpg.de/cone/journals/resource/2160-3308