Some consequences of scaling in density-functional theory and the virial as a density functional
Journal Article
·
· Physical Review. A
- Department of Theoretical, Atomic and Optical Physics, University of Valladolid, 47011 Valladolid (Spain)
Consequences of uniform coordinate scaling of the independent particle kinetic energy functional T{sub s}[n] of density functional theory are investigated. A scaling relation for the functional derivative of T{sub s}[n] is obtained which leads to a scaling relation for the Kohn-Sham potential, while the scaling of the Kohn-Sham equations also provides information on the scaling of the eigenvalues. An expression is deduced for the virial in terms of the ground-state density and the corresponding Kohn-Sham potential. It is shown that the virial is the kinetic energy functional for a two-electron systems while for N-electron systems the external potential as a functional of the density preclude us from having an explicit form for the noninteracting kinetic energy functional. An approximated kinetic energy functional for N-electron systems, based on the virial, is presented and some numerical results discussed.
- OSTI ID:
- 21140477
- Journal Information:
- Physical Review. A, Journal Name: Physical Review. A Journal Issue: 2 Vol. 77; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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