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
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 18)

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.

Keywords

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

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Copyright information

© Springer Science + Business Media B.V 2008

Authors and Affiliations

  • Garnet Kin-Lic Chan
    • 1
  • Jonathan J. Dorando
    • 1
  • Debashree Ghosh
    • 1
  • Johannes Hachmann
    • 1
  • Eric Neuscamman
    • 1
  • Haitao Wang
    • 1
  • Takeshi Yanai
    • 2
  1. 1.Department of Chemistry and Chemical BiologyCornell UniversityIthacaUSA
  2. 2.Department of Theoretical and Computational Molecular ScienceInstitute for Molecular Science, OkazakiAichiJapan

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