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Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (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;

Fulltext (public)

1609.03901.pdf
(Preprint), 5MB

3026.full.pdf
(Publisher version), 2MB

Supplementary Material (public)
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Citation

Flick, J., Ruggenthaler, M., Appel, H., & Rubio, A. (2017). Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry. Proceedings of the National Academy of Sciences of the United States of America, 114(12), 3026-3034. doi:10.1073/pnas.1615509114.


Cite as: http://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.