Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

An implementation of spin-orbit coupling within a two-component generalizat ion of the density functional code MAGIC is described. The spin-orbit opera tor is represented in the effective one-electron mean-field approximation a nd included into the Fock matrix within an iterative self-consistent scheme , First tests have been carried out for the spinorbit splitting of several atoms. The spin-orbit effect on the bond distance and harmonic frequency of some diatomics has also been determined. This scheme allows to include spi n-orbit in a simple way and can be efficiently used to treat large systems. (C) 2001 Elsevier Science B.V. All rights reserved.