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Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory

Knizia, Gerald and Chan, Garnet Kin-Lic (2012) Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory. Physical Review Letters, 109 (18). Art. No. 186404. ISSN 0031-9007. doi:10.1103/PhysRevLett.109.186404.

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We introduce density matrix embedding theory (DMET), a quantum embedding theory for computing frequency-independent quantities, such as ground-state properties, of infinite systems. Like dynamical mean-field theory, DMET maps the bulk interacting system to a simpler impurity model and is exact in the noninteracting and atomic limits. Unlike dynamical mean-field theory, DMET is formulated in terms of the frequency-independent local density matrix, rather than the local Green’s function. In addition, it features a finite, algebraically constructible bath of only one bath site per impurity site, with no bath discretization error. Frequency independence and the minimal bath make DMET a computationally simple and efficient method. We test the theory in the one-dimensional and two-dimensional Hubbard models at and away from half filling, and we find that compared to benchmark data, total energies, correlation functions, and metal-insulator transitions are well reproduced, at a tiny computational cost.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Knizia, Gerald0000-0002-7163-4823
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2012 American Physical Society. Received 25 April 2012; published 2 November 2012. Support was provided from the U.S. Department of Energy, Office of Science, through Grant No. DE-FG02-07ER46432, and the Computational Materials Science Network (DE-SC0006613). We acknowledge helpful discussions with A. Millis, D. Reichman, and C. Marianetti.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-07ER46432
Department of Energy (DOE)DE-SC0006613
Issue or Number:18
Classification Code:PACS numbers: 71.10.Fd, 71.27.+a, 71.30.+h, 74.72.-h
Record Number:CaltechAUTHORS:20170125-102508309
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73713
Deposited By: Donna Wrublewski
Deposited On:25 Jan 2017 20:40
Last Modified:11 Nov 2021 05:20

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