Date
2003
Indexation documentaire
Analyse
Subject
quantum chemistry; relativistic quantum mechanics; relativistic models for atoms and molecules; computational methods; ab initio methods; basis sets; B-splines; Dirac operators; effective Hamiltonians; Variational methods; min–max; minimization; continuous spectrum; eigenvalues; Rayleigh–Ritz technique; minimization; variational collapse; spurious states; two components spinors
Nom de la revue
International Journal of Quantum Chemistry
Volume
93
Numéro
3
Date de publication
2003
Pages article
149-155
Nom de l'éditeur
Wiley
Auteur
Dolbeault, Jean
Esteban, Maria J.
Séré, Eric
Type
Article accepté pour publication ou publié
Résumé en anglais
This article is devoted to a two-spinor characterization of energy levels of Dirac operators based at a theoretical level on a rigorous variational method, with applications in atomic and molecular physics. This provides a numerical method that is free of the numerical drawbacks often present in discretized relativistic approaches. It is moreover independent of the geometry and monotone: Eigenvalues are approximated from above. We illustrate our numerical approach by the computation of the ground state in atomic and diatomic configurations using B-splines.
