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Finite temperature density matrix embedding theory

Sun, Chong and Ray, Ushnish and Cui, Zhi-Hao and Stoudenmire, Miles and Ferrero, Michel and Chan, Garnet Kin-Lic (2020) Finite temperature density matrix embedding theory. Physical Review B, 101 (7). Art. No. 075131. ISSN 2469-9950. doi:10.1103/PhysRevB.101.075131.

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We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order in the Hamiltonian, or the Hamiltonian up to a given order in the density matrix. We assess the performance of the finite-temperature density matrix embedding on the one-dimensional Hubbard model both at half-filling and away from it, and the two-dimensional Hubbard model at half-filling, comparing to exact data where available, as well as results from finite-temperature density matrix renormalization group, dynamical mean-field theory, and dynamical cluster approximations. The accuracy of finite-temperature density matrix embedding appears comparable to that of the ground-state theory, with, at most, a modest increase in bath size, and competitive with that of cluster dynamical mean-field theory.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Sun, Chong0000-0002-8299-9094
Ray, Ushnish0000-0002-1850-4691
Cui, Zhi-Hao0000-0002-7389-4063
Stoudenmire, Miles0000-0003-3389-9692
Ferrero, Michel0000-0003-1882-2881
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2020 American Physical Society. Received 19 November 2019; accepted 5 February 2020; published 24 February 2020. This work was supported by the US Department of Energy via Award No. SC0018140. Additional support for GKC was provided by the Simons Foundation via the Simons Collaboration on the Many-Electron Problem, and via the Simons Investigator program. DCA(2x2) calculations were performed using HPC resources from GENCI (Grant No. A0070510609).
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0018140
Simons FoundationUNSPECIFIED
Grand Equipement National de Calcul Intensif (GENCI)A0070510609
Issue or Number:7
Record Number:CaltechAUTHORS:20191217-115339743
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:100336
Deposited By: Tony Diaz
Deposited On:17 Dec 2019 20:40
Last Modified:16 Nov 2021 17:53

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