We studied several exchange-only and exchange-correlation energy density fu
nctionals in numerical, i.e., basis-set-free, nonrelativistic Kohn-Sham cal
culations for closed-shell IS states of atoms and atomic ions with N electr
ons, where 2 less than or equal to N less than or equal to 120. Accurate to
tal energies are presented to serve as reference data for algebraic approac
hes, as do the numerical Hartree-Fock results, which are also provided. Gra
dient-corrected exchange-only functionals considerably improve the total en
ergies obtained from the usual local density approximation, when compared t
o the Hartree-Fock results. Such an improvement due to gradient corrections
is not seen in general for highest orbital energies, neither for exchange-
only results (to be compared with Hartree-Fock results), nor for exchange-c
orrelation results (to be compared with experimental ionization energies).
(C) 2001 John Wiley & Sons, Inc.