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Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities

✍ Scribed by Liu, Shubin; Parr, Robert G.

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
222 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

A simple model is studied for the atomic exchange energy density functional, which is based on the exponential decaying feature of the density and the Fermi᎐Amaldi model for exchange correlation. The model is exact for hydrogen-like atoms. It is shown to provide a reasonable approximation for many-electron atoms. The local exchange energy density and potential are Ž . < Ž .< expressed as universal functions of r, r , and ٌ r , and go beyond the Ž . w x generalized gradient approximation GGA framework in which E s x Ž . Ž He , ٌ dr. The conclusion reached previously by Gill and Pople Phys. Rev. x . A 1993, 47, 2383 , that the general atomic exchange functional cannot be of the GGA form, is supplemented by the more optimistic conclusion that it could well w x Ž .

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