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Phys. Rev. A 77, 022504 (2008) [5 pages]

Some consequences of scaling in density-functional theory and the virial as a density functional

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L. Calderín*
Department of Theoretical, Atomic and Optical Physics, University of Valladolid, 47011 Valladolid, Spain

M. J. Stott
Department of Physics, Queen’s University, Kingston, Ontario, Canada K7L 3N6

Received 12 October 2007; published 12 February 2008

Consequences of uniform coordinate scaling of the independent particle kinetic energy functional Ts[n] of density functional theory are investigated. A scaling relation for the functional derivative of Ts[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.

© 2008 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.77.022504
DOI:
10.1103/PhysRevA.77.022504
PACS:
31.15.E−, 71.15.Mb

*calderin@fta.uva.es

stott@mjs.phy.queensu.ca