Show simple item record Becke, A. D. Roussel, Marc R. 2019-07-30T02:23:53Z 2019-07-30T02:23:53Z 1989
dc.identifier.citation Becke, A., & Roussel, M. R. (1989). Exchange holes in inhomogeneous systems: A coordinate-space model. Physical Review A, 39(8), 3761-3767. en_US
dc.description Sherpa Romeo green journal. Permission to archive final published version. en_US
dc.description.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. en_US
dc.language.iso en_US en_US
dc.publisher American Physical Society en_US
dc.subject Exchange-hole en_US
dc.subject Coordinate-space en_US
dc.title Exchange holes in inhomogeneous systems: a coordinate-space model en_US
dc.type Article en_US
dc.publisher.faculty Arts and Science en_US
dc.publisher.department Department of Chemistry and Biochemistry en_US
dc.description.peer-review Yes en_US
dc.publisher.institution Queen's University en_US
dc.publisher.institution University of Lethbridge en_US

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