A. D. Becke and M. R. Roussel
Department of Chemistry, Queen's Uniuersity, Kingston, Ontario, Canada K7L3N6
(Received 8 August 1988)
Abstract:
We present a new coordinate-space model of spherically averaged exchange-hole functions in inhomogeneous systems that depends on local values of the density and its gradient and Laplacian, and also the kinetic energy density. Our model is completely nonempirical, incorporates the uniform-density electron gas and hydrogenic atom limits, and yields the proper 1lr asymptotic exchange potential in finite systems. Comparisons of model exchange energies, holes, and potentials with exact Hartree-Fock results in selected atoms are very encouraging.
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http://journals.aps.org.sci-hub.cc/pra/abstract/10.1103/PhysRevA.39.3761
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