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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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Item Permalink: https://hdl.handle.net/21.11116/0000-0006-6195-4 Version Permalink: https://hdl.handle.net/21.11116/0000-000B-C1EC-1
Genre: Journal Article

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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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Project name : We acknowledge Laura Grazioli, Rosario Riso, and Christian Schäfer for insightful discussions. We acknowledge computing resources through UNINETT Sigma2 (National Infrastructure for High Performance Computing and Data Storage in Norway) through Project No. NN2962k. We acknowledge funding from the Marie Skłodowska-Curie European Training Network COSINE (Computational Spectroscopy in Natural Sciences and Engineering) Grant Agreement No. 765739, and the Research Council of Norway through FRINATEK Projects No. 263110 and No. 275506. A. R. was supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence Advanced Imaging of Matter (AIM), and Grupos Consolidados Grants No. IT1249-19 and No. SFB925. The Flatiron Institute is a division of the Simons Foundation.
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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