Symmetry Breaking of Relativistic Multiconfiguration Methods in the Nonrelativistic Limit
Résumé
The multiconfiguration Dirac-Fock method allows to calculate the state of relativistic electrons in atoms or molecules. This method has been known for a long time to provide certain wrong predictions in the nonrelativistic limit. We study in full mathematical details the nonlinear model obtained in the nonrelativistic limit for Be-like atoms. We show that the method with sp+pd configurations in the $J=1$ sector leads to a symmetry breaking phenomenon in the sense that the ground state is never an eigenvector of L² or S². We thereby complement and clarify some previous studies.
Origine | Fichiers produits par l'(les) auteur(s) |
---|