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Coupled-cluster impurity solvers for dynamical mean-field theory

Zhu, Tianyu and Jiménez-Hoyos, Carlos A. and McClain, James and Berkelbach, Timothy C. and Chan, Garnet Kin-Lic (2019) Coupled-cluster impurity solvers for dynamical mean-field theory. Physical Review B, 100 (11). Art. No. 115154. ISSN 2469-9950. doi:10.1103/PhysRevB.100.115154.

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We describe the use of coupled-cluster theory as an impurity solver in dynamical mean-field theory (DMFT) and its cluster extensions. We present numerical results at the level of coupled-cluster theory with single and double excitations (CCSD) for the density of states and self-energies of cluster impurity problems in the one- and two-dimensional Hubbard models. Comparison to exact diagonalization shows that CCSD produces accurate density of states and self-energies at a variety of values of U/t and filling fractions. However, the low cost allows for the use of many bath sites, which we define by a discretization of the hybridization directly on the real frequency axis. We observe convergence of dynamical quantities using approximately 30 bath sites per impurity site, with our largest 4-site cluster DMFT calculation using 120 bath sites. We suggest that coupled-cluster impurity solvers will be attractive in ab initio formulations of dynamical mean-field theory.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Zhu, Tianyu0000-0003-2061-3237
Berkelbach, Timothy C.0000-0002-7445-2136
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2019 American Physical Society. Received 29 May 2019; revised manuscript received 19 August 2019; published 26 September 2019. T.Z. and G.K.C. were supported by the US Department of Energy, Office of Science, via Grant No. SC19390. G.K.C. is also supported by the Simons Foundation, via the Many-Electron Collaboration, and via the Simons Investigator Program. The Flatiron Institute is a division of the Simons Foundation.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC19390
Flatiron InstituteUNSPECIFIED
Simons FoundationUNSPECIFIED
Issue or Number:11
Record Number:CaltechAUTHORS:20190812-150503966
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:97798
Deposited By: Tony Diaz
Deposited On:12 Aug 2019 22:12
Last Modified:16 Nov 2021 17:34

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