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Five years of density matrix embedding theory

Wouters, Sebastian and Jiménez-Hoyos, Carlos A. and Chan, Garnet K.-L. (2017) Five years of density matrix embedding theory. In: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. John Wiley & Sons , Hoboken, NJ, Ch. 8. ISBN 9781119129240.

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Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. This chapter discusses the ground‐state and response theory formulations of DMET, and reviews several applications. In addition, it gives a proof that the local density of states can be obtained by working with a Fock space of bath orbitals. The chapter also reviews nomenclature and several concepts from quantum information theory, which are necessary to follow the discussion on DMET. The DMET algorithm is not limited to ground‐state properties, but can be extended to calculate response properties as well. The chapter extends the ground‐state algorithm to calculate Green's functions. Ground‐state DMET has been applied to a variety of condensed matter systems. It has been used to study the one‐dimensional Hubbard model, the one‐dimensional Hubbard‐Anderson model, the one‐dimensional Hubbard‐Holstein model, the two‐dimensional Hubbard model on the square as well as the honeycomb lattice, and the two‐dimensional spin-½ J₁‐J₂‐model.

Item Type:Book Section
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Chan, Garnet K.-L.0000-0001-8009-6038
Additional Information:© 2017 John Wiley & Sons, Ltd. Published Online: 12 October 2017; Published Print: 19 September 2017. S.W. gratefully acknowledges a Gustave Boël - Sofina - B.A.E.F. postdoctoral fellowship from the King Baudouin Foundation and the Belgian-American Educational Foundation for the academic year 2014–2015, and a postdoctoral fellowship from the Research Foundation Flanders (Fonds Wetenschappelijk Onderzoek Vlaanderen) for the academic years 2015–2018. G. K.-L. C. acknowledges support from the U. S. Department of Energy through DE-SC0010530. Additional support was provided from the Simons Foundation through the Simons Collaboration on the Many-Electron Problem.
Funding AgencyGrant Number
King Baudouin FoundationUNSPECIFIED
Belgian-American Educational FoundationUNSPECIFIED
Fonds Wetenschappelijk Onderzoek - Vlaanderen (FWO)UNSPECIFIED
Department of Energy (DOE)DE-SC0010530
Simons FoundationUNSPECIFIED
Subject Keywords:condensed matter systems; density matrix embedding theory; Green's functions; ground‐state algorithm; nomenclature; quantum entanglement; quantum information theory
Record Number:CaltechAUTHORS:20170131-144148159
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Official Citation:Wouters, S., A. Jiménez‐Hoyos, C. and K.L. Chan, G. (2017). Five Years of Density Matrix Embedding Theory. In Fragmentation, M.S. Gordon (Ed.). doi:10.1002/9781119129271.ch8
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73900
Deposited By: Donna Wrublewski
Deposited On:01 Feb 2017 00:31
Last Modified:11 Nov 2021 05:23

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