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Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver

Zheng, Bo-Xiao and Kretchmer, Joshua S. and Shi, Hao and Zhang, Shiwei and Chan, Garnet Kin-Lic (2017) Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver. Physical Review B, 95 (4). Art. No. 045103. ISSN 2469-9950. https://resolver.caltech.edu/CaltechAUTHORS:20170104-163030554

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Abstract

We investigate the cluster size convergence of the energy and observables using two forms of density matrix embedding theory (DMET): the original cluster form (CDMET) and a new formulation motivated by the dynamical cluster approximation (DCA-DMET). Both methods are applied to the half-filled one- and two-dimensional Hubbard models using a sign-problem free auxiliary-field quantum Monte Carlo impurity solver, which allows for the treatment of large impurity clusters of up to 100 sites. While CDMET is more accurate at smaller impurity cluster sizes, DCA-DMET exhibits faster asymptotic convergence towards the thermodynamic limit. We use our two formulations to produce new accurate estimates for the energy and local moment of the two-dimensional Hubbard model for U/t=2,4,6. These results compare favorably with the best data available in the literature, and help resolve earlier uncertainties in the moment for U/t=2.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1103/PhysRevB.95.045103DOIArticle
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.045103PublisherArticle
https://arxiv.org/abs/1608.03316arXivDiscussion Paper
ORCID:
AuthorORCID
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2017 American Physical Society. (Received 13 August 2016; revised manuscript received 9 December 2016; published 3 January 2017) We thank Mingpu Qin for helpful communications and assistance. This work was supported by the U.S. Department of Energy, Office of Science (B.-X.Z. by Grant No. DE-SC0010530; J.S.K. and G.K.-L.C. by Grant No. DE-SC0008624; H.S. and S.Z. by Grant No. DE-SC0008627) and by the Simons Foundation, via the Simons Collaboration on the Many-Electron Problem, and a Simons Investigatorship in Theoretical Physics.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0010530
Department of Energy (DOE)DE-SC0008624
Department of Energy (DOE)DE-SC0008627
Simons FoundationUNSPECIFIED
Issue or Number:4
Record Number:CaltechAUTHORS:20170104-163030554
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170104-163030554
Official Citation:Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver Bo-Xiao Zheng, Joshua S. Kretchmer, Hao Shi, Shiwei Zhang, and Garnet Kin-Lic Chan Phys. Rev. B 95, 045103
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73245
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:05 Jan 2017 16:24
Last Modified:03 Oct 2019 16:26

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