Title 



A proposed family of variationally correlated firstorder density matrices for spinpolarized threeelectron model atoms
 
Author 



 
Abstract 



In early work of March and Young (Phil Mag 4:384, 1959), it was pointed out for spinfree fermions that a firstorder density matrix (1DM) for particles could be constructed from a 2DM () for fermions divided by the diagonal of the 1DM, the density , as for any arbitrary fixed . Here, we thereby set up a family of variationally valid 1DMS constructed via the above proposal, from an exact 2DM we have recently obtained for four electrons in a quintet state without confining potential, but with pairwise interparticle interactions which are harmonic. As an indication of the utility of this proposal, we apply it first to the twoelectron (but spincompensated) Moshinsky atom, for which the exact 1DM can be calculated. Then the 1DM is found for spinpolarized threeelectron model atoms. The equation of motion of this correlated 1DM is exhibited and discussed, together with the correlated kinetic energy density, which is shown explicitly to be determined by the electron density.   
Language 



English
 
Source (journal) 



Journal of mathematical chemistry.  Basel  
Publication 



Basel : 2013
 
ISSN 



02599791
 
Volume/pages 



51:2(2013), p. 763773
 
ISI 



000313408900020
 
Full text (Publishers DOI) 


  
Full text (publishers version  intranet only) 


  
