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  Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-5683-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A4B1-B
Genre: Journal Article

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http://arxiv.org/abs/1609.03901 (Preprint)
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https://dx.doi.org/10.1073/pnas.1615509114 (Publisher version)
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 Creators:
Flick, Johannes1, 2, Author              
Ruggenthaler, Michael1, Author              
Appel, Heiko1, 2, Author              
Rubio, Angel1, 2, 3, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
3Nano-Bio Spectroscopy Group and ETSF, Dpto. Fisica de Materiales, Universidad del País Vasco, 20018 San Sebastián, Spain, ou_persistent22              

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Free keywords: Quantum Physics; Chemical Physics
 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.

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Language(s): eng - English
 Dates: 2016-09-132017-03-212017-03-21
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1609.03901
DOI: 10.1073/pnas.1615509114
 Degree: -

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Project name : We acknowledge financial support from the European Research Council QSpec-NewMat project (ERC-2015-AdG-694097); a Spanish grant (FIS2013-46159-C3-1-P); Grupos Consolidados (IT578-13); and Air Force Office of Scientific Research Award FA2386-15-1-0006 AOARD 144088, H2020-NMP-2014 project MOSTOPHOS (Grant Agreement 646259), and COST Action MP1306 (EUSpec); and the Austrian Science Fund (FWF P25739-N27).
Grant ID : -
Funding program : -
Funding organization : -

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Title: Proceedings of the National Academy of Sciences of the United States of America
  Other : Proc. Acad. Sci. USA
  Other : Proc. Acad. Sci. U.S.A.
  Abbreviation : PNAS
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, D.C. : National Academy of Sciences
Pages: 9 Volume / Issue: 114 (12) Sequence Number: - Start / End Page: 3026 - 3034 Identifier: ISSN: 0027-8424
CoNE: /journals/resource/954925427230