Local-density-functional calculations of the energy of atoms

Abstract

The total energies of atoms and with atomic number Z from 1 to 92 and singly charged cations with Z from 2 to 92 have been calculated to an accuracy of 1 \ensuremath{\mu}hartree within four variants of the Kohn-Sham local-density approximation (LDA). 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 large atomic number expansion from many-body theory for Z\ensuremath{\geqslant}40. A 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.