Computational approaches of relativistic models in quantum chemistry - Archive ouverte HAL Accéder directement au contenu
Chapitre D'ouvrage Année : 2003

Computational approaches of relativistic models in quantum chemistry

Résumé

This chapter is a review of some methods used for the computation of relativistic atomic and molecular models based on the Dirac equation. In the linear case, we briefly describe finite basis set approaches, including ones that are generated numerically, perturbation theory and effective Hamiltonians procedures, direct variational methods based on nonlinear transformations, min-max formulations and constrained minimizations. In the atomic case, we describe the MCDF method and some ways to solve numerically the homogeneous and inhomogeneous Dirac-Fock equations. Finally, we describe also some numerical methods relevant to the case of molecules.
Fichier non déposé

Dates et versions

hal-00573854 , version 1 (05-03-2011)

Identifiants

  • HAL Id : hal-00573854 , version 1

Citer

Jean-Paul Desclaux, Jean Dolbeault, Maria J. Esteban, Paul Indelicato, Eric Séré. Computational approaches of relativistic models in quantum chemistry. P.G. Ciarlet (series editor), C. Le Bris (guest editor). Handbook of numerical analysis, Vol. X. Special volume: computational chemistry., North-Holland, Amsterdam, pp.453-483, 2003, Handbook of numerical analysis. ⟨hal-00573854⟩
358 Consultations
0 Téléchargements

Partager

Gmail Facebook X LinkedIn More