Title 



Exchange energy density in densityfunctional theory via the Dirac density matrix for a nonrelativistic 10electron atomic ion compared with Becke's proposal for a gradientcorrected localdensityapproximation result
 
Author 



 
Abstract 



Especially in atomic systems, it is now well established that exchange energy generally dominates correlation effects. Therefore we focus here on the exchange energy density x(r) as given in terms of the idempotent Dirac density matrix. This is then brought into contact with the oneparameter form of Becke's functional, which corrects the localdensityapproximation form −cx[n(r)]4/3 with n(r) as the groundstate electron density, cx=(3/4)e2(3/)1/3, by terms involving the dimensionless gradient ratio n(r)/n4/3(r). A particular nonrelativistic model of the 10electron Nelike atomic ions, with large atomic number Z, is then compared to Becke's approximation to x(r).   
Language 



English
 
Source (journal) 



Physical review : A : atomic, molecular and optical physics.  Lancaster, Pa, 1990  2015  
Publication 



Lancaster, Pa : 2009
 
ISSN 



10941622 [online]
10502947 [print]
 
Volume/pages 



79:4(2009), p. 042506,1042506,7
 
ISI 



000265946900080
 
Full text (Publisher's DOI) 


  
Full text (open access) 


  
