Exchange holes in inhomogeneous systems: a coordinate-space model
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Date
1989
Authors
Becke, A. D.
Roussel, Marc R.
Journal Title
Journal ISSN
Volume Title
Publisher
American Physical Society
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.
Description
Sherpa Romeo green journal. Permission to archive final published version.
Keywords
Exchange-hole , Coordinate-space
Citation
Becke, A., & Roussel, M. R. (1989). Exchange holes in inhomogeneous systems: A coordinate-space model. Physical Review A, 39(8), 3761-3767.