Title
Change in analytic structure of first-order density matrix as a functional of electron density due to inter-particle correlation : a two-electron model exampleChange in analytic structure of first-order density matrix as a functional of electron density due to inter-particle correlation : a two-electron model example
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Department of Physics
Publication type
article
Publication
Amsterdam,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
398(2004):4-6, p. 445-448
ISSN
0009-2614
ISI
000224852800030
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
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 first-order 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 inter-particle correlation in the solvable two-electron spin-compensated ground-state 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 inter-particle interaction. Provided one retains harmonic confinement, some more modest progress is possible for a general inter-particle force law. (C) 2004 Published by Elsevier B.V.
E-info
https://repository.uantwerpen.be/docman/iruaauth/3e2781/daf5824.pdf
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