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

Garnet Kin Lic Chan; Jonathan J. Dorando; Debashree Ghosh; Johannes Hachmann; Eric Neuscamman; Haitao Wang; Takeshi Yanai

doi:10.1007/978-1-4020-8707-3_4

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

Garnet Kin Lic Chan
, Jonathan J. Dorando
, Debashree Ghosh
, Johannes Hachmann
, Eric Neuscamman
, Haitao Wang
, Takeshi Yanai

Department of Chemical and Biological Engineering

Cornell University
Institute for Molecular Sciences

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

101 Scopus citations

Abstract

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.

Original language	English
Title of host publication	Progress in Theoretical Chemistry and Physics
Publisher	Springer Nature
Pages	49-65
Number of pages	17
DOIs	https://doi.org/10.1007/978-1-4020-8707-3_4
State	Published - 2008

Publication series

Name	Progress in Theoretical Chemistry and Physics
Volume	18
ISSN (Print)	1567-7354
ISSN (Electronic)	2215-0129

Keywords

active space
Density Matrix Renormalization Group
matrix product state
multireference
nondynamic correlation

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10.1007/978-1-4020-8707-3_4

Cite this

Chan, G. K. L., Dorando, J. J., Ghosh, D., Hachmann, J., Neuscamman, E., Wang, H., & Yanai, T. (2008). An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry. In Progress in Theoretical Chemistry and Physics (pp. 49-65). (Progress in Theoretical Chemistry and Physics; Vol. 18). Springer Nature. https://doi.org/10.1007/978-1-4020-8707-3_4

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An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry. / Chan, Garnet Kin Lic; Dorando, Jonathan J.; Ghosh, Debashree et al.
Progress in Theoretical Chemistry and Physics. Springer Nature, 2008. p. 49-65 (Progress in Theoretical Chemistry and Physics; Vol. 18).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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AB - 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.

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ER -

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

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