Mathematical Methods for Ab Initio Quantum Chemistry
Friday, Nov. 18 ; Saturday, Nov. 19, 2005
 Lab. Dieudonné, Parc Valrose, Univ. Nice

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Scientific Program :

Friday, 18.11

Separation of molecular degrees of freedom  (chairman Patrick Cassam-Chenaï)

  9h30-10h00   Welcome Coffee 
10h00-11h00   Brian Sutcliffe, What mathematicians know about the solutions of Schrodinger Coulomb Hamiltonian. Should chemists care? (abstract, presentation )
11h00-12h00   Boris Zhilinskii, Reorganization of energy bands in molecules. What follows from symmetry and topology? (abstract, presentation)

12h30 Lunch

From rotational to electronic wave function computations  (chairmen Frédéric Patras, Gaston Berthier)

14h00-15h00   Christophe Iung, Paramétrisation polysphèrique d'un système à N atomes: principes et applications, (abstract, presentation)
15h00-16h00   Patrick Cassam-Chenaï, From planetology to Hopf algebra, a quantum chemistry story, (abstract, presentation)
16h00-16h30   Coffee Break
16h30-17h30   Matthieu Lewin, On the Computation of Excited States with MCSCF Methods, (abstract, presentation )
17h30-18h30   Werner Kutzelnigg, Formulation of the many-electron problem in terms of cumulants of the reduced density matrices, (abstract, presentation)

Dinner 19h30  

Saturday, 19.11

Alternative approaches   (chairwoman Alessandra Frabetti)

  9h30-10h30   Paul Mezey, A diophantine matrix method for "Purification" of macromolecular density matrices, density matrix extrapolation, and a theorem on symmetry changes along reaction paths, (abstract, presentation)
10h30-11h30   Christian Brouder, Green functions for open shell systems, (abstract, presentation)
11h30-12h30   Michel Caffarel, Some mathematical questions related to quantum Monte Carlo approaches for molecules, (abstract, presentation)

13h00 Lunch 

List of participants