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

MPG-Autoren
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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;

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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;

Externe Ressourcen

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

https://dx.doi.org/10.1103/PhysRevX.10.041043
(Verlagsversion)

https://dx.doi.org/10.1103/Physics.13.190
(Ergänzendes Material)

Volltexte (beschränkter Zugriff)
Für Ihren IP-Bereich sind aktuell keine Volltexte freigegeben.
Volltexte (frei zugänglich)

PhysRevX.10.041043.pdf
(Verlagsversion), 3MB

Ergänzendes Material (frei zugänglich)

QED_CC_supplemental_information.pdf
(Ergänzendes Material), 40KB

Zitation

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.


Zitierlink: https://hdl.handle.net/21.11116/0000-0006-6195-4
Zusammenfassung
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.