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Ab initio quantum chemistry using the density matrix renormalization group

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White, Steven R., Martin, Richard L.·1999·The Journal of Chemical Physics

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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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Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes
Harris, T. V., Kurashige, Y., Yanai, T., & Morokuma, K. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4863345 · Cited by 45

Authors: White, S. R., & Martin, R. L.
Affiliations: University of California, Irvine (US)
Los Alamos National Laboratory (US)
Venue: The Journal of Chemical Physics
Publisher: AIP Publishing
Published: 1999-03-01
Volume: 110
Issue: 9
Pages: 4127-4130
ISSN: 0021-9606 (ISSN-L)
1089-7690
DOI: 10.1063/1.478295
OpenAlex: W1983879445
Cited by: 558
References: 6
Citations by year: 2026: 27 · 2025: 36 · 2024: 26 · 2023: 38 · 2022: 41 · 2021: 47 · 2020: 37 · 2019: 43 · 2018: 34 · 2017: 34 · 2016: 21 · 2015: 29 · 2014: 27 · 2013: 7 · 2012: 15
FWCI: 2.02
Type: journal article
Language: en
Open access: green
arxiv.org
Locations: The Journal of Chemical Physics (publishedVersion)
arXiv (Cornell University) (submittedVersion)
eScholarship (California Digital Library) (submittedVersion)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Quantum many-body systems
Physical Sciences › Computer Science › Artificial Intelligence › Quantum Computing Algorithms and Architecture
Keywords: density matrix renormalization group, ab initio quantum chemistry, water molecules, total energy, Gaussian basis sets

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Ab initio quantum chemistry using the density matrix renormalization group

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