Title




Exact integral constraint requiring only the groundstate electron density as input on the exchangecorrelation force for spherical atoms
 
Author




 
Abstract




Following some studies of n(r)V(r)dr by earlier workers for the density functional theory (DFT) onebody potential V(r) generating the exact groundstate 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 slike atoms He and Be. The force −V/r is then related to the derivative of the exchangecorrelation 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 manyelectron theory of spherical atoms, as well as for the DFT for atoms such as Ne with a closed p shell. 
 
Language




English
 
Source (journal)




The journal of chemical physics.  New York, N.Y.
 
Publication




New York, N.Y.
:
2008
 
ISSN




00219606
 
DOI




10.1063/1.3013808
 
Volume/pages




129
:19
(2008)
, p. 194114,1194114,4
 
ISI




000261141300014
 
Full text (Publisher's DOI)




 
