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An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry

Chan, Garnet Kin-Lic and Dorando, Jonathan J. and Ghosh, Debashree and Hachmann, Johannes and Neuscamman, Eric and Wang, Haitao and Yanai, Takeshi (2008) An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry. In: Frontiers in Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics. No.18. Springer Netherlands , pp. 49-65. ISBN 9781402087066.

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The Density Matrix Renormalisation Group (DMRG) is an electronic structure method that has recently been applied to ab-initio quantum chemistry. Even at this early stage, it has enabled the solution of many problems that would previously have been intractable with any other method, in particular, multireference problems with very large active spaces. Historically, the DMRG was not originally formulated from a wavefunction perspective, but rather in a Renormalisation Group (RG) language. However, it is now realised that a wavefunction view of the DMRG provides a more convenient, and in some cases more powerful, paradigm. Here we provide an expository introduction to the DMRG ansatz in the context of quantum chemistry.

Item Type:Book Section
Related URLs:
URLURL TypeDescription
Chan, Garnet Kin-Lic0000-0001-8009-6038
Ghosh, Debashree0000-0003-0726-7878
Hachmann, Johannes0000-0003-4501-4118
Neuscamman, Eric0000-0002-4760-8238
Additional Information:© Springer Science + Business Media B.V. 2008. Garnet Kin-Lic Chan would like to acknowledge support from Cornell University, the Cornell Center for Materials Research (CCMR), the David and Lucile Packard Foundation, the National Science Foundation CAREER program CHE-0645380, the Alfred P. Sloan Foundation, and the Department of Energy, Office of Science through award DE-FG02-07ER46432. Johannes Hachmann would like to acknowledge support provided by a Kekulé Fellowship of the Fond der Chemischen Industrie. Eric Neuscamman would like to acknowledge support provided by a National Science Foundation Graduate Research Fellowship.
Funding AgencyGrant Number
Cornell UniversityUNSPECIFIED
David and Lucile Packard FoundationUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
Department of Energy (DOE)DE-FG02-07ER46432
Fond der Chemischen IndustrieUNSPECIFIED
NSF Graduate Research FellowshipUNSPECIFIED
Subject Keywords:Density Matrix Renormalization Group; multireference; nondynamic correlation; active space; matrix product state
Series Name:Progress in Theoretical Chemistry and Physics
Issue or Number:18
Record Number:CaltechAUTHORS:20170203-115446710
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:74026
Deposited By: Donna Wrublewski
Deposited On:03 Feb 2017 20:33
Last Modified:11 Nov 2021 05:24

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