DOI: 10.1063/1.464304. A new mixing of Hartree–Fock and local density-functional theories

A new mixing of Hartree–Fock and local density-functional theories

10.1063/1.464304

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.

Bibliography

Becke, A. D. (1993). A new mixing of HartreeâFock and local density-functional theories. The Journal of Chemical Physics, 98(2), 1372â1377.

Authors 1

Axel D. Becke (first)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:44 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 7:20 a.m.)
Indexed	40 minutes ago (Aug. 31, 2025, 7:24 p.m.)
Issued	32 years, 7 months ago (Jan. 15, 1993)
Published	32 years, 7 months ago (Jan. 15, 1993)
Published Print	32 years, 7 months ago (Jan. 15, 1993)

Funders 0

None

BibTeX

@article{Becke_1993, title={A new mixing of Hartree–Fock and local density-functional theories}, volume={98}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.464304}, DOI={10.1063/1.464304}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Becke, Axel D.}, year={1993}, month=jan, pages={1372–1377} }

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