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Journal Article

Atoms and Molecules in Cavities: From Weak to Strong Coupling in QED Chemistry

MPS-Authors
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Flick,  Johannes
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Theory, Fritz Haber Institute, Max Planck Society;

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Ruggenthaler,  Michael
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Appel,  Heiko
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Theory, Fritz Haber Institute, Max Planck Society;

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Rubio,  Angel
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Theory, Fritz Haber Institute, Max Planck Society;
Nano-Bio Spectroscopy Group and ETSF, Dpto. Fisica de Materiales, Universidad del País Vasco, 20018 San Sebastián, Spain;

External Resource

http://arxiv.org/abs/1609.03901
(Preprint)

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Fulltext (public)

1609.03901.pdf
(Preprint), 5MB

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Citation

Flick, J., Ruggenthaler, M., Appel, H., & Rubio, A. (in preparation). Atoms and Molecules in Cavities: From Weak to Strong Coupling in QED Chemistry.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-5683-2
Abstract
In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light becomes important in correlated matter-photon problems. Therefore, we analyze model systems in optical cavities, where the matter-photon interaction is considered from the weak- to the strong coupling limit and for individual photon modes as well as for the multi-mode case. We identify fundamental changes in Born-Oppenheimer surfaces, spectroscopic quantities, conical intersections and efficiency for quantum control. We conclude by applying our novel recently developed quantum-electrodynamical density-functional theory to single-photon emission and show how a straightforward approximation accurately describes the correlated electron-photon dynamics. This paves the road to describe matter-photon interactions from first-principles and addresses the emergence of new states of matter in chemistry and material science.