An implementation of spin-orbit coupling within a two-component generalization of the density functional code MAGIC is described. The spin-orbit operator is represented in the effective one-electron mean-field approximation and included into the Fock matrix within an iterative self-consistent scheme. First tests have been carried out for the spin-orbit 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 spin-orbit in a simple way and can be efficiently used to treat large systems.
Bibliographical noteFunding Information:
This work was partially supported by Ministero dell'Università e della Ricerca Scientifica, (MURST), and the Swedish Natural Science Research council (NFR). L.G. thanks Professor Nicholas C. Handy for useful discussion during her stay in Cambridge.