Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations.
A critical analysis of usual shape-consistent spin-orbit pseudopotential extraction procedures is presented, considering the basic requirements of the atomic pseudopotentials. It is based on a perturbative analysis of both reference all-electron Dirac-Coulomb and pseudopotential calculations by means of the formalism developed by Lindgren and Morrisson. In the light of this analysis, we propose a new hybrid extraction of spin-orbit pseudopotentials, taking advantage of both shape-consistent and energy-consistent procedures. These new pseudopotentials are extracted and checked for the (2)P ground state of the halogens.
Fromager
Emmanuel
E
Laboratoire de Physique Quantique, Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Paul Sabatier, Toulouse, France.
Teichteil
Christian
C
Maron
Laurent
L