DOI: 10.1063/1.1578621. Reduced scaling in electronic structure calculations using Cholesky decompositions

Reduced scaling in electronic structure calculations using Cholesky decompositions

10.1063/1.1578621

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We demonstrate that substantial computational savings are attainable in electronic structure calculations using a Cholesky decomposition of the two-electron integral matrix. In most cases, the computational effort involved calculating the Cholesky decomposition is less than the construction of one Fock matrix using a direct O(N2) procedure.

Bibliography

Koch, H., SÃ¡nchez de MerÃ¡s, A., & Pedersen, T. B. (2003). Reduced scaling in electronic structure calculations using Cholesky decompositions. The Journal of Chemical Physics, 118(21), 9481â9484.

Authors 3

Henrik Koch (first)
Alfredo Sánchez de Merás (additional)
Thomas Bondo Pedersen (additional)

References 7 Referenced 428

{'key': '2024021018435550300_r1', 'first-page': '683', 'volume': '7', 'year': '1977', 'journal-title': 'Int. J. Quantum Chem.'} / Int. J. Quantum Chem. (1977)
10.1016/0009-2614(86)80099-9 / Chem. Phys. Lett. (1986)
{'key': '2024021018435550300_r3'}
10.1016/0009-2614(93)87156-W / Chem. Phys. Lett. (1993)
10.1016/0009-2614(93)89151-7 / Chem. Phys. Lett. (1993)
10.1063/1.1445115 / J. Chem. Phys. (2002)
{'key': '2024021018435550300_r7'}

Dates

Type	When
Created	22 years, 3 months ago (May 15, 2003, 7:33 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:58 p.m.)
Indexed	2 days, 12 hours ago (Aug. 30, 2025, 12:40 p.m.)
Issued	22 years, 3 months ago (June 1, 2003)
Published	22 years, 3 months ago (June 1, 2003)
Published Print	22 years, 3 months ago (June 1, 2003)

Funders 0

None

BibTeX

@article{Koch_2003, title={Reduced scaling in electronic structure calculations using Cholesky decompositions}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1578621}, DOI={10.1063/1.1578621}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Koch, Henrik and Sánchez de Merás, Alfredo and Pedersen, Thomas Bondo}, year={2003}, month=jun, pages={9481–9484} }

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