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

Reinhard, Teresa E. and Mordovina, Uliana and Hubig, Claudius and Kretchmer, Joshua S. and Schollwöck, Ulrich and Appel, Heiko and Sentef, Michael A. and Rubio, Angel (2019) Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model. Journal of Chemical Theory and Computation, 15 (4). pp. 2221-2232. ISSN 1549-9618. PMCID PMC6674265. doi:10.1021/acs.jctc.8b01116.

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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.

Item Type:Article
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URLURL TypeDescription CentralArticle
Reinhard, Teresa E.0000-0002-1563-4650
Kretchmer, Joshua S.0000-0003-3468-0481
Alternate Title:Density-Matrix Embedding Theory Study of the One-Dimensional Hubbard–Holstein Model
Additional Information:© 2019 American Chemical Society. 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. Received: November 6, 2018; Published: February 26, 2019. 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. The authors declare no competing financial interest.
Funding AgencyGrant Number
European Research Council (ERC)742102
Deutsche Forschungsgemeinschaft (DFG)SE 2558/2-1
International Max Planck Research SchoolUNSPECIFIED
European Research Council (ERC)694097
Flatiron InstituteUNSPECIFIED
Simons FoundationUNSPECIFIED
Issue or Number:4
PubMed Central ID:PMC6674265
Record Number:CaltechAUTHORS:20190226-143737761
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Official Citation:Density-Matrix Embedding Theory Study of the One-Dimensional Hubbard–Holstein Model. Teresa E. Reinhard, Uliana Mordovina, Claudius Hubig, Joshua S. Kretchmer, Ulrich Schollwöck, Heiko Appel, Michael A. Sentef, and Angel Rubio. Journal of Chemical Theory and Computation 2019 15 (4), 2221-2232. DOI: 10.1021/acs.jctc.8b01116
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:93276
Deposited By: Tony Diaz
Deposited On:26 Feb 2019 22:46
Last Modified:01 Mar 2022 18:14

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