RELATIVISTIC DENSITY-FUNCTIONAL THEORY WITH THE OPTIMIZED EFFECTIVE POTENTIAL AND SELF-INTERACTION CORRECTION - APPLICATION TO ATOMIC-STRUCTURE CALCULATIONS (Z = 2-106)

We present a self-interaction-free relativistic density-functional the ory (DFT). The theory is based on the extension of our recent nonrelat ivistic DFT treatment with optimized effective potential (OEP) and sel f-interaction correction (SIC) [Phys. Rev. A 55, 3406 (1997)] to the r elativistic domain. Such a relativistic OEP-SIC procedure yields an or bital-independent single-particle local potential with proper long-ran ge Coulombic (-1/r) behavior. The method is applied to the ground-stat e energy calculations for atoms with Z=2-106. A comparison with the co rresponding nonrelativistic OEP-SIC calculations and other relativisti c calculations is made. It is shown that the ionization potentials (ob tained from the highest occupied orbital energies) and individual orbi tal binding energies determined by the present relativistic OEP-SIC me thod agree well with the experimental data across the Periodic Table. [S1050-2947(98)06201-5].