ENERGY FUNCTIONALS IN MOMENTUM-SPACE - EXCHANGE ENERGY, QUANTUM CORRECTIONS, AND THE KOHN-SHAM SCHEME

Citation
M. Cinal et Bg. Englert, ENERGY FUNCTIONALS IN MOMENTUM-SPACE - EXCHANGE ENERGY, QUANTUM CORRECTIONS, AND THE KOHN-SHAM SCHEME, Physical review. A, 48(3), 1993, pp. 1893-1902
Citations number
24
Categorie Soggetti
Physics
Journal title
ISSN journal
10502947
Volume
48
Issue
3
Year of publication
1993
Pages
1893 - 1902
Database
ISI
SICI code
1050-2947(1993)48:3<1893:EFIM-E>2.0.ZU;2-K
Abstract
We derive, to leading order, the momentum-space functionals of the exc hange energy and of the quantum corrections to the electrostatic energ y. The energy functionals thus refined are used to introduce a Kohn-Sh am scheme for self-consistent momentum-space calculations. This scheme is applied to helium and beryllium. The results differ from those obt ained in the standard Kohn-Sham scheme in configuration space. The tot al binding energies predicted by the momentum-space computation are so mewhat better than those of the configuration-space method.