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arXiv · 0711.1398

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
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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.

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Garnet Kin-Lic Chan, Jonathan J. Dorando, Debashree Ghosh, Johannes Hachmann, Eric Neuscamman, Haitao Wang, Takeshi Yanai. 2007-11-09. An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry. https://arxiv.org/abs/0711.1398

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