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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.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0006-6195-4 Version Permalink: https://hdl.handle.net/21.11116/0000-0006-6196-3
Genre: Paper

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2005.04477.pdf (Preprint), 3MB
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https://hdl.handle.net/21.11116/0000-0006-6197-2
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2020
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https://arxiv.org/abs/2005.04477 (Preprint)
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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 non-perturbative 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: 2020-05-09
 Publication Status: Published online
 Pages: 18
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: arXiv: 2005.04477
 Degree: -

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