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Accurate local spin-polarized exchange potential: Reconciliation of generalized Slater and Kohn-Sham methods (1992)

Krieger, J. B. ; Li, Yan ; Iafrate, G. J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 41 (1992), S. 489-496

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Using simple physical arguments, a local spin-polarized exchange potential, Vxσ, is constructed from the single-particle Hartree-Fock (HF) potentials (generalized Slater method) that reduces to the usual Kohn-Sham (KS) result in the uniform gas limit. Numerical results for 10 closed subshell atoms demonstrate that the total energy calculated employing this Vxσ is closer to the exact KS results than those of other standard exchange approximations with electron densities and highest occupied orbital eigenvalues that closely approximate the HF results.

Zusätzliches Material: 3 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560410311

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