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  Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling

Schäfer, C., Ruggenthaler, M., & Rubio, A. (2018). Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling. Physical Review A, 98: 043801. doi:10.1103/PhysRevA.98.043801.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B269-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-AA43-1
Genre: Journal Article

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PhysRevA.98.043801.pdf (Publisher version), 2MB
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PhysRevA.98.043801.pdf
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
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2018
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https://arxiv.org/abs/1804.00923 (Preprint)
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https://dx.doi.org/10.1103/PhysRevA.98.043801 (Publisher version)
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 Creators:
Schäfer, C.1, 2, Author              
Ruggenthaler, M.1, 2, Author              
Rubio, A.1, 2, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              

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 Abstract: By applying the Born-Huang expansion, originally developed for coupled nucleus-electron systems, to the full nucleus-electron-photon Hamiltonian of non-relativistic quantum electrodynamics (QED) in the long-wavelength approximation, we deduce an exact set of coupled equations for electrons on photonic energy surfaces and the nuclei on the resulting polaritonic energy surfaces. Since the photonic surfaces and the corresponding non-adiabatic coupling elements can be solved analytically, the resulting expansion can be brought into a compact form which allows us to analyze certain aspects of coupled nucleus-electron-photon systems in a simple and intuitive manner. Furthermore, we discuss structural differences between the exact quantum treatment and Floquet theory, that along this line existing implementations can be adjusted to incorporate QED and how standard drawbacks of Floquet theory can be overcome. We then highlight, by assuming that the relevant photonic frequencies of a prototypical cavity QED experiment are in the energy range of the electrons, how from this generalized Born-Huang expansion an adopted Born-Oppenheimer approximation for nuclei on polaritonic surfaces can be deduced. By restricting the basis set of this generalized Born-Oppenheimer approximation we span the ark from quantum chemistry to quantum optics by recovering simple models of coupled matter-photon systems employed in quantum optics and polaritonic chemistry. We finally highlight numerically that simple few level models can lead to physically wrong predictions, even in the weak coupling regime, and show how the presented derivations from first principles help to check and derive physically grounded simplified models.

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Language(s): eng - English
 Dates: 2018-04-242018-10-012018-10
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1804.00923
DOI: 10.1103/PhysRevA.98.043801
 Degree: -

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Project name : We would like to thank Heiko Appel, Arunangshu Deb- nath, and Johannes Flick for insightful discussions and ac- knowledge financial support from the European Research Council (ERC-2015-AdG-694097) and the European Union’s H2020 program under Grant Agreement No. 676580 (NO- MAD).
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

Source 1

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Title: Physical Review A
  Other : Physical Review A: Atomic, Molecular, and Optical Physics
  Other : Phys. Rev. A
Source Genre: Journal
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Publ. Info: New York, NY : American Physical Society
Pages: - Volume / Issue: 98 Sequence Number: 043801 Start / End Page: - Identifier: ISSN: 1050-2947
CoNE: https://pure.mpg.de/cone/journals/resource/954925225012_2