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

MPS-Authors
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Ronca,  E.
Istituto per i Processi Chimico Fisici del CNR (IPCF-CNR);
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;
Nano-Bio Spectroscopy Group, Departimento de Física de Materiales, Universidad del País Vasco;

External Resource

https://arxiv.org/abs/2005.04477
(Preprint)

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2005.04477.pdf
(Preprint), 3MB

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Citation

Haugland, T. S., Ronca, E., Kjønstad, E. F., Rubio, A., & Koch, H. (2020). Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States.


Cite as: https://hdl.handle.net/21.11116/0000-0006-6195-4
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.