Title 



Change in analytic structure of firstorder density matrix as a functional of electron density due to interparticle correlation : a twoelectron model example


Author 





Abstract 



Density matrix functional theory is currently attracting a good deal of attention because of its potential for quantum chemistry. Here we focus on the correlated firstorder density matrix gamma(r,r'), which is known, of course formally in general, to be a functional of the electron density rho(r) = gamma(r,r). By explicit construction, we show that the functional derivative deltagamma(r(1),r(2))/deltarho(r) has its analytical structure crucially changed by interparticle correlation in the solvable twoelectron spincompensated groundstate of the model proposed by Moshinsky in 1968. Here, there is both harmonic confinement to the nucleus of the two electrons with opposed spins, as well as Hookean interparticle interaction. Provided one retains harmonic confinement, some more modest progress is possible for a general interparticle force law. (C) 2004 Published by Elsevier B.V.  

Language 



English


Source (journal) 



Chemical physics letters.  Amsterdam 

Publication 



Amsterdam : 2004


ISSN 



00092614


Volume/pages 



398:46(2004), p. 445448


ISI 



000224852800030


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