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  Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model

Reinhard, T., Mordovina, U., Hubig, C., Kretchmer, J. S., Schollwöck, U., Appel, H., et al. (2019). Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model. Journal of Chemical Theory and Computation, 15(4), 2221-2232. doi:10.1021/acs.jctc.8b01116.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-A4D9-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-8D38-F
Genre: Journal Article

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https://arxiv.org/abs/1811.00048 (Preprint)
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https://dx.doi.org/10.1021/acs.jctc.8b01116 (Publisher version)
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 Creators:
Reinhard, T.1, Author              
Mordovina, U.1, Author              
Hubig, C.2, Author
Kretchmer, J. S.3, Author
Schollwöck, U.4, Author
Appel, H.1, Author              
Sentef, M. A.5, Author              
Rubio, A.1, 6, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Max Planck Institute of Quantum Optics, ou_persistent22              
3Division of Chemistry and Chemical Engineering, California Institute of Technology, ou_persistent22              
4Department of Physics and Arnold Sommerfeld Center for Theoretical Physics, Ludwig-Maximilians-Universität München, ou_persistent22              
5Theoretical Description of Pump-Probe Spectroscopies in Solids, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3012828              
6Center for Computational Quantum Physics (CCQ), Flatiron Institute, ou_persistent22              

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 Abstract: We present a density-matrix embedding theory (DMET) study of the one-dimensional Hubbard–Holstein model, which is paradigmatic for the interplay of electron–electron and electron–phonon interactions. Analyzing the single-particle excitation gap, we find a direct Peierls insulator to Mott insulator phase transition in the adiabatic regime of slow phonons in contrast to a rather large intervening metallic phase in the anti-adiabatic regime of fast phonons. We benchmark the DMET results for both on-site energies and excitation gaps against density-matrix renormalization group (DMRG) results and find good agreement of the resulting phase boundaries. We also compare the full quantum treatment of phonons against the standard Born–Oppenheimer (BO) approximation. The BO approximation gives qualitatively similar results to DMET in the adiabatic regime but fails entirely in the anti-adiabatic regime, where BO predicts a sharp direct transition from Mott to Peierls insulator, whereas DMET correctly shows a large intervening metallic phase. This highlights the importance of quantum fluctuations in the phononic degrees of freedom for metallicity in the one-dimensional Hubbard–Holstein model.

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Language(s): eng - English
 Dates: 2018-10-062019-02-262019-04-01
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1811.00048
DOI: 10.1021/acs.jctc.8b01116
 Degree: -

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Project name : We would like to acknowledge helpful discussions with Garnet K. Chan. C.H. acknowledges funding through ERC Grant No. 742102 QUENOCOBA. M.A.S. acknowledges financial support by the DFG through the Emmy Noether programme (SE 2558/2-1). T.E.R. is grateful for the kind hospitality of Princeton University, where a part of this project was carried out. U.M. acknowledges funding by the IMPRS-UFAST. A.R. acknowledges financial support by the European Research Council (ERC-2015-AdG-694097). The Flatiron Institute is a division of the Simons Foundation.
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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: 12 Volume / Issue: 15 (4) Sequence Number: - Start / End Page: 2221 - 2232 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832