Statistical Approximation for Exchange in Self-Consistent-Field Calculations of the Ground State of Neutral Argon

R. D. Cowan, A. C. Larson, D. Liberman, J. B. Mann, and J. Waber

Phys. Rev. 144, 5 – Published 8 April 1966

ABSTRACT

Comparisons are made of the orbital functions for the ground state of neutral argon obtained by four self-consistent-field methods. Three of these four are the familiar Hartree method, the Hartree-Fock method, and the Hartree-Fock method with Slater's statistical exchange potential. The fourth method is the same as Slater's but uses an exchange potential two-thirds as large as his. The smaller exchange potential was found by Kohn and Sham and by ourselves in a derivation which differs somewhat from Slater's. The orbitals computed from this set of self-consistent-field equations are closer to the Hartree-Fock orbitals than are the Hartree orbitals or the Hartree-Fock-Slater orbitals.

• Received 8 November 1965

DOI:https://doi.org/10.1103/PhysRev.144.5

©1966 American Physical Society

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