|
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, 1967, currens
|
|
|
Publication
|
|
|
|
Amsterdam
:
2004
|
|
|
ISSN
|
|
|
|
0009-2614
[print]
1873-4448
[online]
|
|
|
Volume/pages
|
|
|
|
398
:4-6
(2004)
, p. 445-448
|
|
|
ISI
|
|
|
|
000224852800030
|
|
|
Full text (Publisher's DOI)
|
|
|
|
|
|
|
Full text (publisher's version - intranet only)
|
|
|
|
|
|