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