DOI: 10.1063/1.466274. Tests of nonlocal kinetic energy functionals

Tests of nonlocal kinetic energy functionals

10.1063/1.466274

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The accuracies of various nonlocal kinetic energy functionals are evaluated by considering the kinetic energies of rare gas atoms and the kinetic energy contributions to the interaction energy (ΔEk) for pairs of rare gas atoms. The most accurate kinetic energy functionals are those that combine the density gradient factors of accurate exchange energy functionals with the Thomas–Fermi (TF) kinetic energy functional; these functionals, including a new one proposed in this paper, give total atomic kinetic energies to within 1%, as well as accurate values of ΔEk. Other gradient-corrected functionals give good results for total kinetic energies, but give poor results for ΔEk.

Bibliography

Lacks, D. J., & Gordon, R. G. (1994). Tests of nonlocal kinetic energy functionals. The Journal of Chemical Physics, 100(6), 4446â4452.

Authors 2

Daniel J. Lacks (first)
Roy G. Gordon (additional)

References 46 Referenced 68

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 7:16 p.m.)
Indexed	2 months ago (July 2, 2025, 1:11 p.m.)
Issued	31 years, 5 months ago (March 15, 1994)
Published	31 years, 5 months ago (March 15, 1994)
Published Print	31 years, 5 months ago (March 15, 1994)

Funders 0

None

BibTeX

@article{Lacks_1994, title={Tests of nonlocal kinetic energy functionals}, volume={100}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.466274}, DOI={10.1063/1.466274}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lacks, Daniel J. and Gordon, Roy G.}, year={1994}, month=mar, pages={4446–4452} }

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