Thomas-Fermi theory for atomic systems.
The classical Thomas-Fermi theory of the electrons in an atom is amended in a manner that produces continuity of the electron density rho. This is done by imposing the constraint that e(-2kr) [unk](2) rho dr should be finite, with k determined by the nuclear cusp condition, followed or preceded by an optimum coordinate scaling. Electron densities and total energies are shown to be vastly improved.
Parr
R G
RG
Department of Chemistry, University of North Carolina, Chapel Hill, NC 27514.
Ghosh
S K
SK