Title 



Electrostatic interpretation of an electron density associated with the spherical exchangecorrelation potential in atoms : application to Be
 
Author 


  
Abstract 



By means of an electrostatic analogy, an electron density is proposed that is related to the exchangecorrelation potential V (xc)(r) in atoms. More precisely, such an electron density is best characterized by the amount of electronic charge Q (xc)(r), say, enclosed within a sphere of radius r centered on the atomic nucleus. Then Q (xc)(r) is related to the radial derivative of V (xc)(r) by Q (xc)(r) = r(2)partial derivativeV (xc)/partial derivativer. \Q (xc)(r)\ tends to unity as r>infinity and becomes zero in the limit r>0. However, it increases at first as one comes away from the point at infinity, having the form at large r \Q (xc)(r)>1+2alpha/r(3)+O(1/r(4)), where alpha is the dipole polarizability of the singly charged positive ion. This means that \Q (xc)(r)\ must have at least one maximum, its height Q (xc)(r(m)) and its position r(m) then being important parameters characterizing the shape of Q (xc)(r). The intersection(s) with the line \Q (xc)\ = 1 are also plainly of importance in this same context. The exact form of Q (xc)(r) involves both fully interacting one and twoparticle fermion density matrices, as well as the orbitals of the SlaterKohnSham (SKS) reference system. However, the example of Be is worked out, where it is shown that, if the groundstate density rho(r) = rho(SKS)(r) is known from either xray or electron diffraction experiments or from quantal computer simulation studies, then Q (xc)(r) can be derived for this light atom.   
Language 



English
 
Source (journal) 



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



Lancaster, Pa : 2002
 
ISSN 



10941622 [online]
10502947 [print]
 
Volume/pages 



65:3 Part b(2002), p. 13
 
Article Reference 



034501
 
ISI 



000174548600098
 
Medium 



Eonly publicatie
 
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