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

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...

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Autores principales:	Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Angel Rubio, Henrik Koch
Formato:	article
Lenguaje:	EN
Publicado:	American Physical Society 2020
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/31bced94075a48868f5f35d03c6e0f6b
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spelling	oai:doaj.org-article:31bced94075a48868f5f35d03c6e0f6b2021-12-02T12:17:09ZCoupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States10.1103/PhysRevX.10.0410432160-3308https://doaj.org/article/31bced94075a48868f5f35d03c6e0f6b2020-12-01T00:00:00Zhttp://doi.org/10.1103/PhysRevX.10.041043http://doi.org/10.1103/PhysRevX.10.041043https://doaj.org/toc/2160-3308We 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.Tor S. HauglandEnrico RoncaEirik F. KjønstadAngel RubioHenrik KochAmerican Physical SocietyarticlePhysicsQC1-999ENPhysical Review X, Vol 10, Iss 4, p 041043 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Tor S. Haugland Enrico Ronca Eirik F. Kjønstad Angel Rubio Henrik Koch Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
description	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.
format	article
author	Tor S. Haugland Enrico Ronca Eirik F. Kjønstad Angel Rubio Henrik Koch
author_facet	Tor S. Haugland Enrico Ronca Eirik F. Kjønstad Angel Rubio Henrik Koch
author_sort	Tor S. Haugland
title	Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
title_short	Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
title_full	Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
title_fullStr	Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
title_full_unstemmed	Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States
title_sort	coupled cluster theory for molecular polaritons: changing ground and excited states
publisher	American Physical Society
publishDate	2020
url	https://doaj.org/article/31bced94075a48868f5f35d03c6e0f6b
work_keys_str_mv	AT torshaugland coupledclustertheoryformolecularpolaritonschanginggroundandexcitedstates AT enricoronca coupledclustertheoryformolecularpolaritonschanginggroundandexcitedstates AT eirikfkjønstad coupledclustertheoryformolecularpolaritonschanginggroundandexcitedstates AT angelrubio coupledclustertheoryformolecularpolaritonschanginggroundandexcitedstates AT henrikkoch coupledclustertheoryformolecularpolaritonschanginggroundandexcitedstates
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Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

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