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. doi:10.1103/PhysRevB.95.045103. 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.
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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. | ||||||||||
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Issue or Number: | 4 | ||||||||||
DOI: | 10.1103/PhysRevB.95.045103 | ||||||||||
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: | 11 Nov 2021 05:13 |
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