Exchange holes in inhomogeneous systems: A coordinate-space model
Axel D. BeckeDepartment of Chemistry, Queen’s University, Kingston, Ontario, Canada K7L3N6Marc R. RousselDepartment of Chemistry, Queen’s University, Kingston, Ontario, Canada K7L3N6
1989en
ABI
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 1/r 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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