Ab initio quantum chemistry using the density matrix renormalization group

1998/08/11 by Steven R. White, Richard L. Martin · 8 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Spectroscopy and Quantum Chemical Studies #cond-mat

paper · pdf · doi:10.1063/1.478295

Four pages, three encapsulated figures

arxiv created 1998/08/11 · openalex publication_date 1999/03/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

In this paper we describe how the density matrix renormalization group can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster approaches. As a demonstration of the potential of this approach, we present results for the H2O molecule in a standard gaussian basis. Results for the total energy of the system compare favorably with the best traditional quantum chemical methods.

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