DOI: 10.1063/1.448266. Density-functional theory with self-interaction correction: Application to the lithium moleculea)

Density-functional theory with self-interaction correction: Application to the lithium moleculea)

10.1063/1.448266

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The self-interaction corrected version of the local spin density (SIC-LSD) theory for electronic structure of many-electron systems has been applied to the ground state (1Σ+g) and three excited states (3Σ+u, 3Σ+g, and 3Πu) of the lithium molecule. Calculations are performed by using both the symmetry-restricted and symmetry-unrestricted molecular orbitals. To facilitate computation with high accuracy, a special curve-fitting technique is presented. With the Kohn–Sham exchange-only functional, our results are generally in good agreement with those of multiconfiguration self-consistent-field (MCSCF) calculations for the three excited states, but our calculated dissociation energy for the ground state is much lower than the MCSCF and experimental values. Inclusion of the correlation term in the density functional is found to bring the ground-state dissociation energy very close to the experimental value but has little effect on the dissociation energy of the three excited states. Based on an analysis from the standpoint of orbital charge removal energy in a manner similar to the Koopmans theorem in Hartree–Fock theory, the canonical orbitals for SIC-LSD theory are introduced and their physical significance discussed.

Bibliography

Pederson, M. R., Heaton, R. A., & Lin, C. C. (1985). Density-functional theory with self-interaction correction: Application to the lithium moleculea). The Journal of Chemical Physics, 82(6), 2688â2699.

Authors 3

Mark R. Pederson (first)
Richard A. Heaton (additional)
Chun C. Lin (additional)

References 34 Referenced 169

{'key': '2024021001463963000_r1'}
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{'key': '2024021001463963000_r19'}
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{'key': '2024021001463963000_r31'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 10 p.m.)
Indexed	2 weeks ago (Aug. 12, 2025, 6:09 p.m.)
Issued	40 years, 5 months ago (March 15, 1985)
Published	40 years, 5 months ago (March 15, 1985)
Published Print	40 years, 5 months ago (March 15, 1985)

Funders 0

None

BibTeX

@article{Pederson_1985, title={Density-functional theory with self-interaction correction: Application to the lithium moleculea)}, volume={82}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.448266}, DOI={10.1063/1.448266}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pederson, Mark R. and Heaton, Richard A. and Lin, Chun C.}, year={1985}, month=mar, pages={2688–2699} }

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