The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Ab initio quantum chemistry using the density matrix renormalization group
Open accessAbstract
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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“It handles much larger active spaces than conventional active-space methods such as complete active space self consistent field 116 .”
From Quantum Chemistry in the Age of Quantum Computing (2019) · cites this paper as [116]
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Citations
Cites
Density matrix formulation for quantum renormalization groups
White, S. R. (1992) · Physical Review Letters · doi:10.1103/physrevlett.69.2863 · Cited by 7,702
Self-citationDensity-matrix algorithms for quantum renormalization groups
White, S. R. (1993) · Physical Review B · doi:10.1103/physrevb.48.10345 · Cited by 3,244
Self-citationBenchmark full configuration-interaction calculations on H2O, F, and F−
Bauschlicher, C. W., & Taylor, P. R. (1986) · The Journal of Chemical Physics · doi:10.1063/1.451034 · Cited by 224
Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory
El‐Azhary, A. A., Rauhut, G., Pulay, P., & Werner, H. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475955 · Cited by 221
Density-matrix renormalization-group method in momentum space
Xiang, T. (1996) · Physical review. B, Condensed matter · doi:10.1103/physrevb.53.r10445 · Cited by 156
Density Matrix Approach to Local Hilbert Space Reduction
Zhang, C., Jeckelmann, E., & White, S. R. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.2661 · Cited by 140
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Research works printed but not linked: 1
- G. Fano , F. Ortolani, and L. Ziosi, preprint, cond-mat/9803071. · arXiv
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The density-matrix renormalization group
Schollwöck, U. (2005) · Reviews of Modern Physics · doi:10.1103/revmodphys.77.259 · Cited by 3,323
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kußmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., et al. (2014) · Molecular Physics · doi:10.1080/00268976.2014.952696 · Cited by 3,007
Quantum Chemistry in the Age of Quantum Computing
Cao, Y., Romero, J., Olson, J. P., Degroote, M., Johnson, P. D., Kieferová, M., Kivlichan, I. D., Menke, T., Peropadre, B., Sawaya, N. P. D., et al. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00803 · Cited by 1,560
Parrish, R. M., Burns, L. A., Smith, D. G. A., Simmonett, A. C., DePrince, A. E., Hohenstein, E. G., Bozkaya, U., Sokolov, A. Y., Remigio, R. D., Richard, R. M., et al. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00174 · Cited by 1,253
Quantum Chemistry in the Age of Quantum Computing
Cao, Y., Romero, J., Olson, J., Degroote, M., Johnson, P., Kieferová, M., Kivlichan, I., Menke, T., Peropadre, B., Sawaya, N., et al. (n.d.) · OPUS - Open Publications of UTS Scholars (University of Technology Sydney) · Cited by 1,265
Metadata
- 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
- 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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