Title 



Integral equation theory of the exchange potential, HOMOLUMO properties, and sum rules for the exchangecorrelation force
 
Author 



 
Abstract 



Recently, a formally exact integral equation for the exchange potential Vx(r) has been presented by the authors. In the admittedly simplistic limit in which SlaterKohnSham and HartreeFock determinants become equal, this integral equation reduces to that given by Della Sala and Gorling. Here, a proposal is made to relate, but now approximately, the formally exact equation for Vx(r) to HOMOLUMO properties. The addition of a correlation contribution Vc(r) to Vx(r), the sum being the exchangecorrelation potential Vxc(r), is finally considered, some exact properties and especially sum rules for the force partial derivative Vxc/partial derivative r being the focus.   
Language 



English
 
Source (journal) 



Molecular physics.  London  
Publication 



London : 2005
 
ISSN 



00268976
 
Volume/pages 



103:9(2005), p. 12611270
 
ISI 



000228969700005
 
Full text (Publishers DOI) 


  
