DOI: 10.1063/1.431005. Comparison between model potential and Hartree

Comparison between model potential and Hartree–Fock results for diamond

10.1063/1.431005

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Two Hartree–Fock calculations were performed on diamond. One included the 1s core, while the other used the model potential proposed by V. Bonifacic and S. Huzinaga [J. Chem. Phys. 60, 2779 (1974)] in which the 1s core is excluded. The binding energies agree to 0.015 Ry/atom, the x-ray structure factors and Compton profiles to well within 0.5 percent, and the rms deviation for the valence and low conduction eigenvalues is 0.012 Ry. Some of this disagreement may be due to slightly different Gaussian contractions, integral approximations, etc.

Bibliography

Euwema, R. N., & Greene, R. L. (1975). Comparison between model potential and HartreeâFock results for diamond. The Journal of Chemical Physics, 62(11), 4455â4459.

Authors 2

R. N. Euwema (first)
R. L. Greene (additional)

References 11 Referenced 38

{'key': '2024020912583918800_r1', 'first-page': '818', 'volume': '7', 'year': '1973', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1973)
10.1103/PhysRevB.8.4019 / Phys. Rev. B (1973)
10.1103/PhysRevB.9.2670 / Phys. Rev. B (1974)
10.1080/14786437408226588 / Philos. Mag. (1974)
10.1103/PhysRevB.9.5249 / Phys. Rev. B (1974)
10.1103/PhysRevB.11.929 / Phys. Rev. B (1975)
10.1103/PhysRevB.11.1600 / Phys. Rev. B (1975)
10.1063/1.1681443 / J. Chem. Phys. (1974)
10.1016/0009-2614(73)80513-5 / Chem. Phys. Lett. (1973)
10.1103/PhysRevB.1.756 / Phys. Rev. B (1970)
10.1016/0022-3697(75)90115-8 / Int. J. phys. Chem. Solids (1975)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 4:56 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:49 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 11:24 a.m.)
Issued	50 years, 3 months ago (June 1, 1975)
Published	50 years, 3 months ago (June 1, 1975)
Published Print	50 years, 3 months ago (June 1, 1975)

Funders 0

None

BibTeX

@article{Euwema_1975, title={Comparison between model potential and Hartree–Fock results for diamond}, volume={62}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.431005}, DOI={10.1063/1.431005}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Euwema, R. N. and Greene, R. L.}, year={1975}, month=jun, pages={4455–4459} }

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