Self-interaction correction: The transition-metal atoms.

Abstract

The method that we have recently proposed to correct the local-density approximation of the density-functional theory for spurious self-interaction effects is used to calculate the interconfigurational energies and the ionization potentials of the transition-metal atoms. The results so obtained are compared with the corresponding quantities calculated by using the local-density approximation and the Perdew and Zunger self-interaction correction. In both cases we find very large improvements which are essentially due to a better description of the 3d electrons. The results of this paper show that the large local-density errors for these quantities are mainly due to the self-interaction terms. They also indicate that the latter are probably a major source of errors in the local-density calculations of the electronic properties of the transition-metal dimers and solids.