DOI: 10.1063/1.476741. Linear and sublinear scaling formation of Hartree

Linear and sublinear scaling formation of Hartree–Fock-type exchange matrices

10.1063/1.476741

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present a new method (LinK) to form the exact exchange matrix, as needed in Hartree–Fock and hybrid density functional theory calculations, with an effort capable of scaling only linearly with molecular size. It preserves the highly optimized structure of conventional direct self-consistent field (SCF) methods with only negligible prescreening overhead and does not impose predefined decay properties. Our LinK method leads to very early advantages as compared to conventional methods for systems with larger band gaps. Due to negligible screening overhead it is also competitive with conventional SCF schemes both for small molecules and systems with small band gaps. For the formation of an exchange-type matrix in coupled perturbed SCF theory our LinK method can exhibit sublinear scaling, or more precisely, independence of the computational effort from molecular size.

Bibliography

Ochsenfeld, C., White, C. A., & Head-Gordon, M. (1998). Linear and sublinear scaling formation of HartreeâFock-type exchange matrices. The Journal of Chemical Physics, 109(5), 1663â1669.

Authors 3

Christian Ochsenfeld (first)
Christopher A. White (additional)
Martin Head-Gordon (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:39 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 5:50 a.m.)
Indexed	1 week, 2 days ago (Aug. 27, 2025, 11:56 a.m.)
Issued	27 years, 1 month ago (Aug. 1, 1998)
Published	27 years, 1 month ago (Aug. 1, 1998)
Published Print	27 years, 1 month ago (Aug. 1, 1998)

Funders 0

None

BibTeX

@article{Ochsenfeld_1998, title={Linear and sublinear scaling formation of Hartree–Fock-type exchange matrices}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476741}, DOI={10.1063/1.476741}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ochsenfeld, Christian and White, Christopher A. and Head-Gordon, Martin}, year={1998}, month=aug, pages={1663–1669} }

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