Exchange holes in inhomogeneous systems: a coordinate-space model

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dc.contributor.authorBecke, A. D.
dc.contributor.authorRoussel, Marc R.
dc.date.accessioned2019-07-30T02:23:53Z
dc.date.available2019-07-30T02:23:53Z
dc.date.issued1989
dc.descriptionSherpa Romeo green journal. Permission to archive final published version.en_US
dc.description.abstractWe 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.description.peer-reviewYesen_US
dc.identifier.citationBecke, A., & Roussel, M. R. (1989). Exchange holes in inhomogeneous systems: A coordinate-space model. Physical Review A, 39(8), 3761-3767.en_US
dc.identifier.urihttps://hdl.handle.net/10133/5490
dc.language.isoen_USen_US
dc.publisherAmerican Physical Societyen_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.publisher.institutionQueen's Universityen_US
dc.publisher.institutionUniversity of Lethbridgeen_US
dc.publisher.urlhttps://doi.org/10.1103/PhysRevA.39.3761
dc.subjectExchange-holeen_US
dc.subjectCoordinate-spaceen_US
dc.titleExchange holes in inhomogeneous systems: a coordinate-space modelen_US
dc.typeArticleen_US
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