Symmetry Breaking of Relativistic Multiconfiguration Methods in the Nonrelativistic Limit

Savin, Andreas; Lewin, Mathieu; Esteban, Maria J.

Savin, Andreas; Lewin, Mathieu; Esteban, Maria J. (2010), Symmetry Breaking of Relativistic Multiconfiguration Methods in the Nonrelativistic Limit, Nonlinearity, 23, 4, p. 767-791. http://dx.doi.org/10.1088/0951-7715/23/4/001

Type

Article accepté pour publication ou publié

External document link

http://hal.archives-ouvertes.fr/hal-00425326/fr/

Date

2010

Journal name

Nonlinearity

Volume

Number

Publisher

Institute of Physics

Pages

767-791

Abstract (EN)

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.

Subjects / Keywords

Relativistic Electrons