Publication
Title
Exchange energy density in density-functional theory via the Dirac density matrix for a nonrelativistic 10-electron atomic ion compared with Becke's proposal for a gradient-corrected local-density-approximation result
Author
Abstract
Especially in atomic systems, it is now well established that exchange energy generally dominates correlation effects. Therefore we focus here on the exchange energy density x(r) as given in terms of the idempotent Dirac density matrix. This is then brought into contact with the one-parameter form of Becke's functional, which corrects the local-density-approximation form −cx[n(r)]4/3 with n(r) as the ground-state electron density, cx=(3/4)e2(3/)1/3, by terms involving the dimensionless gradient ratio |n(r)|/n4/3(r). A particular nonrelativistic model of the 10-electron Ne-like atomic ions, with large atomic number Z, is then compared to Becke's approximation to x(r).
Language
English
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Publication
Lancaster, Pa : 2009
ISSN
1094-1622 [online]
1050-2947 [print]
Volume/pages
79:4(2009), p. 042506,1-042506,7
ISI
000265946900080
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 18.06.2009
Last edited 17.10.2017
To cite this reference