Publication
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 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 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.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam
Publication
Amsterdam : 2004
ISSN
0009-2614
Volume/pages
398:4-6(2004), p. 445-448
ISI
000224852800030
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 03.01.2013
Last edited 12.10.2017