Publication
Title
A proposed family of variationally correlated first-order density matrices for spin-polarized three-electron model atoms
Author
Abstract
In early work of March and Young (Phil Mag 4:384, 1959), it was pointed out for spin-free fermions that a first-order 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 two-electron (but spin-compensated) Moshinsky atom, for which the exact 1DM can be calculated. Then the 1DM is found for spin-polarized three-electron 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
0259-9791
Volume/pages
51:2(2013), p. 763-773
ISI
000313408900020
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
[E?say:metaLocaldata.cgzprojectinf]
DYNAMO: Dynamical processes in open quantum systems: pushing the frontiers of theoretical spectroscopy
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 20.09.2013
Last edited 24.09.2017
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