Relativistic density-functional theory with the optimized effective potential and self-interaction correction: Application to atomic structure calculations(Z=2–106)

Abstract

We present a self-interaction-free relativistic density-functional theory ~DFT!. The theory is based on the extension of our recent nonrelativistic DFT treatment with optimized effective potential ~OEP! and selfinteraction correction ~SIC !@ Phys. Rev. A 55, 3406 ~1997!# to the relativistic domain. Such a relativistic OEP-SIC procedure yields an orbital-independent single-particle local potential with proper long-range Coulombic (21/r) behavior. The method is applied to the ground-state energy calculations for atoms with Z52 ‐106. A comparison with the corresponding nonrelativistic OEP-SIC calculations and other relativistic calculations is made. It is shown that the ionization potentials ~obtained from the highest occupied orbital energies! and individual orbital binding energies determined by the present relativistic OEP-SIC method agree well with the experimental data across the Periodic Table. @S1050-2947~98!06201-5#