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Accurate local spin‐polarized exchange potential: Reconciliation of generalized Slater and Kohn–Sham methods
Author(s) -
Krieger J. B.,
Li Yan,
Iafrate G. J.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560410311
Subject(s) - kohn–sham equations , spin (aerodynamics) , slater determinant , physics , condensed matter physics , quantum mechanics , density functional theory , thermodynamics , atomic orbital , electron
Using simple physical arguments, a local spin‐polarized exchange potential, V x σ , 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 V x σ 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.