Title Exact integral constraint requiring only the ground-state electron density as input on the exchange-correlation force $-\partial V_{xc}(r)/\partial r$ for spherical atoms Author March, N.H. Nagy, A. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2008 New York, N.Y. , 2008 Subject Physics Source (journal) The journal of chemical physics. - New York, N.Y. Volume/pages 129(2008) :19 , p. 194114,1-194114,4 ISSN 0021-9606 ISI 000261141300014 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract Following some studies of n(r)V(r)dr by earlier workers for the density functional theory (DFT) one-body potential V(r) generating the exact ground-state density, we consider here the special case of spherical atoms. The starting point is the differential virial theorem, which is used, as well as the HillerSucherFeinberg [Phys. Rev. A 18, 2399 (1978)] identity to show that the scalar quantity paralleling the above vector integral, namely, n(r)V(r)/rdr, is determined solely by the electron density n(0) at the nucleus for the s-like atoms He and Be. The force −V/r is then related to the derivative of the exchange-correlation potential Vxc(r) by terms involving only the external potential in addition to n(r). The resulting integral constraint should allow some test of the quality of currently used forms of Vxc(r). The article concludes with results from the differential virial theorem and the HillerSucherFeinberg identity for the exact many-electron theory of spherical atoms, as well as for the DFT for atoms such as Ne with a closed p shell. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000261141300014&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000261141300014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000261141300014&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle