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; Kretchmer, Joshua S.; Shi, Hao; Zhang, Shiwei; Chan, Garnet Kin-Lic

doi:10.1103/physrevb.95.045103

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

Journal Article · Tue Jan 03 00:00:00 EST 2017 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.95.045103· OSTI ID:1535837

Zheng, Bo-Xiao ^[1]; Kretchmer, Joshua S. ^[2]; Shi, Hao ^[3]; Zhang, Shiwei ^[3]; Chan, Garnet Kin-Lic ^[2]

Princeton Univ., NJ (United States); California Institute of Technology (CalTech), Pasadena, CA (United States)
California Institute of Technology (CalTech), Pasadena, CA (United States)
College of William and Mary, Williamsburg, VA (United States)

In this work, 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.

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Research Organization:: Princeton Univ., NJ (United States); College of William and Mary, Williamsburg, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0008624; SC0008627; SC0010530

OSTI ID:: 1535837

Alternate ID(s):: OSTI ID: 1338105

Journal Information:: Physical Review. B, Vol. 95, Issue 4; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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36 MATERIALS SCIENCE
Cluster methods
finite-size scaling
Hubbard model
quantum Monte Carlo

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

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