The total energies of atoms and with atomic number Ζ from 1 to 92 and singly-charge cations with Ζ from 2 to 92 have been calculated to an accuracy of 1 υHartree within four variants of the Kohn-Sham local-density approximation. The approximations considered are: the local-density approximation, the local-spin-density approximation, the relativistic local-density approximation, and the scalar-relativistic local-density approximation. The total energies for the LDA are found to be in 0.1% agreement with a largeatomic- number expansion from many-body theory for Ζ ≥ 40. Comparison to experiment is made for the ionization energies and spin-orbit splittings; also the total energies and eigenvalues of the various theories are compared among themselves.
Citation: Physical Review A (Atomic, Molecular and Optical Physics)
Pub Type: Journals