Solutions of the multiconfiguration equations in quantum chemistry
Lewin, Mathieu
HAL, hal-00093510 / Harvested from HAL
The multiconfiguration methods are the natural generalization of the well-known Hartree-Fock theory for atoms and molecules. By a variational method, we prove the existence of a minimum of the energy and of infinitely many solutions of the multiconfiguration equations, a finite number of them being interpreted as excited states of the molecule. Our results are valid when the total nuclear charge Z exceeds N–1 (N is the number of electrons) and cover most of the methods used by chemists. The saddle points are obtained with a min-max principle; we use a Palais-Smale condition with Morse-type information and a new and simple form of the Euler-Lagrange equations.
Publié le : 2004-07-05
Classification:  [PHYS.MPHY]Physics [physics]/Mathematical Physics [math-ph],  [MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP]
@article{hal-00093510,
     author = {Lewin, Mathieu},
     title = {Solutions of the multiconfiguration equations in quantum chemistry},
     journal = {HAL},
     volume = {2004},
     number = {0},
     year = {2004},
     language = {en},
     url = {http://dml.mathdoc.fr/item/hal-00093510}
}
Lewin, Mathieu. Solutions of the multiconfiguration equations in quantum chemistry. HAL, Tome 2004 (2004) no. 0, . http://gdmltest.u-ga.fr/item/hal-00093510/