TITLE

The slowly-varying noninteracting electron gas in terms of its kinetic energy density

AUTHOR(S)
Ernzerhof, Matthias; Scuseria, Gustavo E.; Hua Guo
PUB. DATE
March 2000
SOURCE
Journal of Chemical Physics;3/22/2000, Vol. 112 Issue 12
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The noninteracting kinetic energy density τ(r)=[FRACTION SHAPE="CASE"][NUM]1[/NUM][DEN]2[/DEN][/FRACTION]∑[sub i][sup occ]|∇φ[sub i](r)|[sup 2], calculated from the Kohn-Sham orbitals φ[sub i], has recently been used to model the exchange energy (E[sub X]). The question arises whether it is in principle possible to obtain E[sub X] or, more general, all the properties of a noninteracting ground-state system exclusively in terms of τ(r). We produce evidence to counter this possibility by showing that a one-to-one correspondence between local potentials v(r), which differ by more than a constant, and τ(r) does not exist. Furthermore, we show that E[sub X] cannot be obtained exactly in terms of τ. However, in the slowly varying limit a one-to-one mapping between τ and v can be established. Thus we are able to derive the gradient expansion of the electron density and of E[sub X] in terms of τ. © 2000 American Institute of Physics.
ACCESSION #
4412568

 

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