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  Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling

Schäfer, C., Buchholz, F., Penz, M., Ruggenthaler, M., & Rubio, A. (2021). Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling. Proceedings of the National Academy of Sciences of the United States of America, 118(41): e2110464118. doi:10.1073/pnas.2110464118.

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https://arxiv.org/abs/2106.07507 (Preprint)
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 Creators:
Schäfer, C.1, 2, 3, 4, 5, Author              
Buchholz, F.1, 2, Author              
Penz, M.6, Author
Ruggenthaler, M.1, 2, 3, Author              
Rubio, A.1, 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, ou_persistent22              
3The Hamburg Center for Ultrafast Imaging, ou_persistent22              
4Department of Physics, Chalmers University of Technology, ou_persistent22              
5Department of Microtechnology and Nanoscience - MC2, Chalmers University of Technology, ou_persistent22              
6Department of Mathematics, University of Innsbruck, ou_persistent22              

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Free keywords: quantum-electrodynamical density-functional theory (QEDFT), cavity quantum, electrodynamics, strong light–matter coupling, photon-free QED, QEDFT functionals
 Abstract: Strong light–matter coupling provides a promising path for the control of quantum matter where the latter is routinely described from first principles. However, combining the quantized nature of light with this ab initio tool set is challenging and merely developing as the coupled light–matter Hilbert space is conceptually different and computational cost quickly becomes overwhelming. In this work, we provide a nonperturbative photon-free formulation of quantum electrodynamics (QED) in the long-wavelength limit, which is formulated solely on the matter Hilbert space and can serve as an accurate starting point for such ab initio methods. The present formulation is an extension of quantum mechanics that recovers the exact results of QED for the zero- and infinite-coupling limit and the infinite-frequency as well as the homogeneous limit, and we can constructively increase its accuracy. We show how this formulation can be used to devise approximations for quantum-electrodynamical density-functional theory (QEDFT), which in turn also allows us to extend the ansatz to the full minimal-coupling problem and to nonadiabatic situations. Finally, we provide a simple local density–type functional that takes the strong coupling to the transverse photon degrees of freedom into account and includes the correct frequency and polarization dependence. This QEDFT functional accounts for the quantized nature of light while remaining computationally simple enough to allow its application to a large range of systems. All approximations allow the seamless application to periodic systems.

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Language(s): eng - English
 Dates: 2021-06-162021-08-182021-10-082021-10-12
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2106.07507
DOI: 10.1073/pnas.2110464118
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Title: Proceedings of the National Academy of Sciences of the United States of America
  Other : PNAS
  Other : Proceedings of the National Academy of Sciences of the USA
  Abbreviation : Proc. Natl. Acad. Sci. U. S. A.
Source Genre: Journal
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Publ. Info: Washington, D.C. : National Academy of Sciences
Pages: - Volume / Issue: 118 (41) Sequence Number: e2110464118 Start / End Page: - Identifier: ISSN: 0027-8424
CoNE: https://pure.mpg.de/cone/journals/resource/954925427230