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]
 
DOI




10.1103/PHYSREVA.65.034501
 
Volume/pages




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




034501
 
ISI




000174548600098
 
Medium




Eonly publicatie
 
Full text (Publisher's DOI)




 
Full text (open access)




 
