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  Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties

Sidler, D., Schäfer, C., Ruggenthaler, M., & Rubio, A. (2021). Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties. The Journal of Physical Chemistry Letters, 12(1), 508-516. doi:10.1021/acs.jpclett.0c03436.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-5ABA-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-B15B-B
Genre: Journal Article

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jz0c03436_si_002.pdf (Supplementary material), 8MB
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Simulation details and additional simulation results for coupling regimes I–III (pdf)
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This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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© The Authors. Published by American Chemical Society

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https://arxiv.org/abs/2011.03284 (Preprint)
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https://dx.doi.org/10.1021/acs.jpclett.0c03436 (Publisher version)
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 Creators:
Sidler, D.1, 2, 3, Author              
Schäfer, C.1, 2, 3, Author              
Ruggenthaler, M.1, 2, 3, Author              
Rubio, A.1, 2, 3, 4, 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              
4Center for Computational Quantum Physics, Flatiron Institute, ou_persistent22              

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 Abstract: A fundamental question in the field of polaritonic chemistry is whether collective coupling implies local modifications of chemical properties scaling with the ensemble size. Here we demonstrate from first-principles that an impurity present in a collectively coupled chemical ensemble features such locally scaling modifications. In particular, we find the formation of a novel dark state for a nitrogen dimer chain of variable size, whose local chemical properties are altered considerably at the impurity due to its embedding in the collectively coupled environment. Our simulations unify theoretical predictions from quantum optical models (e.g., collective dark states and bright polaritonic branches) with the single molecule quantum chemical perspective, which relies on the (quantized) redistribution of charges leading to a local hybridization of light and matter. Moreover, our findings suggest that recently developed ab initio methods for strong light-matter coupling are suitable to access these local polaritonic effects and provide a detailed understanding of photon-modified chemistry.

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Language(s): eng - English
 Dates: 2020-11-182020-12-172020-12-292021-01-14
 Publication Status: Published in print
 Pages: 9
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2011.03284
DOI: 10.1021/acs.jpclett.0c03436
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 12 (1) Sequence Number: - Start / End Page: 508 - 516 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185