Abstract
The relativistic density functional theory is applied to calculate the ground state total energies for a series of atoms. A B-splines based self-consistent-field procedure is employed to solve the Dirac equation within the local-density approximation, the local-spin-density approximation and the generalized gradient approximation. Both the Gunnarsson-Lundqvist (GL) and the Ceperley-Alder parametrizations as well as their relativistic corrections are used to produce the exchange-correlation energies. The results are compared with the available experimental and other theoretical results. Among various density functional approaches, we find that the total energies of heavy atoms from Hf (Z=72) to Rn (Z=86) calculated in the relativistic local-spin-density (RLSD) approach with the nonrelativistic GL exchange-correlation potential energy agree with the Dirac-Hartree-Fock results within 4 × 10 -5 a.u.. © 1999 THE PHYSICAL SOCIETY OF THE REPUBLIC OF CHINA.