Minimization methods for the one-particle dirac equation.
Taking into account relativistic effects in quantum chemistry is crucial for accurate computations involving heavy atoms. Standard numerical methods can deal with the problem of variational collapse and the appearance of spurious roots only in special cases. The goal of this Letter is to provide a general and robust method to compute particle bound states of the Dirac equation.
Dolbeault
J
J
CEREMADE (UMR C.N.R.S. 7534), Université PaRIS IX-Dauphine, Place du Maréchal de Lattre de Tassigny, Paris, France. dolbeaul@ceremade.dauphine.fr
Esteban
M J
MJ
Séré
E
E
Vanbreugel
M
M