Phys. Rev. A 77, 022504 (2008) [5 pages]Some consequences of scaling in density-functional theory and the virial as a density functionalReceived 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
|
