Cahiers du CEREMADE

Unité Mixte de Recherche du C.N.R.S. N°7534
 
Abstract : 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.
 
 
COMPUTATIONAL APPROACHES OF RELATIVISTIC MODELS IN QUANTUM CHEMISTRY
DESCLAUX J. P., DOLBEAULT Jean, ESTEBAN Maria J.
INDELICATO P., SERE Eric
2002-5
25-03-2002
 
Université de PARIS - DAUPHINE
Place du Maréchal de Lattre De Tassigny - 75775 PARIS CEDEX 16 - FRANCE
Téléphone : +33 (0)1 44-05-49-23 - fax : +33 (0)1 44-05-45-99