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  Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems

Flick, J., Appel, H., Ruggenthaler, M., & Rubio, A. (2017). Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems. Journal of Chemical Theory and Computation, 13(4), 1616-1625. doi:10.1021/acs.jctc.6b01126.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-157E-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-AA8B-0
Genre: Journal Article

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https://arxiv.org/abs/1611.09306 (Preprint)
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 Creators:
Flick, Johannes1, 2, Author              
Appel, Heiko1, 2, Author              
Ruggenthaler, Michael1, 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              
2Center for Free-Electron Laser Science, Department of Physics, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              
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: ROOM-TEMPERATURE; FIELD; SPECTROSCOPY; MICROCAVITY; DYNAMICS
 Abstract: In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation [Flick et al. PNAS 2017, 10.1073/pnas.1615509114] for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer between potential energy surfaces. This work at the interface of quantum chemistry and quantum optics paves the way for the full ab initio description of matter-photon systems.

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Language(s): eng - English
 Dates: 2016-11-282016-11-092017-03-092017-03-09
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jctc.6b01126
 Degree: -

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Project name : We acknowledge financial support from the European Research Council (ERC-2015-AdG-694097), Grupos Consolidados (IT578-13), by the European Union’s H2020 program under GA no. 676580 (NOMAD), COST Action MP1306 (EUSpec), and the Austrian Science Fund (FWF P25739-N27).
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 13 (4) Sequence Number: - Start / End Page: 1616 - 1625 Identifier: Other: 1549-9618
CoNE: /journals/resource/111088195283832