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Fourth International meeting :

"Mathematical Methods for Ab Initio Quantum Chemistry"

13-14 November 2008

Laboratoire J.A. Dieudonné
CNRS et Université de Nice - Sophia-Antipolis



Thursday, 13.11

Definitions and Derivation of quantum chemical potential energy surfaces (chairman Frédéric Patras)

15h30-16h00   Welcome Coffee 
Patrick Cassam-Chenaï, Definitions of non adiabatic potential energy surfaces (abstract, presentation)
16h30-17h30   Roberto Marquardt, Global analytical potential energy surfaces: Searching for symmetry adapted functional forms (abstract, presentation )
17h30-18h30   Donald Thompson, Automatic Construction of Ab Initio Potential Energy Surfaces (abstract, presentation )

19h30 Dinner

Friday, 14.11

Recent mathematical developments (chairman
Laurent Michel)

09h15-10h15   George Hagedorn
, The Time-Dependent Born-Oppenheimer Approximation, Crossings, Avoided Crossings, and Some Non-Adiabatic Transitions (abstract, presentation)
10h15-11h15   Alain Joye, A Mathematical Theory for Vibrational Levels Associated with Hydrogen Bonds (abstract, presentation )
11h15-11h30   Coffee break
11h30-12h30   Clotilde Fermanian, Single switch surface hopping for molecular dynamics, (abstract, presentation )

12h45 Lunch

Recent developments in quantum chemistry (chairman Patrick Cassam-Chenaï)

14h00-15h00   Giovanni Granucci, Internal consistency and quantum decoherence in surface hopping, (abstract, presentation)
15h00-16h00   Alexandre Faure, Potential energy surfaces for inelastic collisions, (abstract, presentation )
16h00-16h30   Coffee Break
16h30-17h30   Paul Mezey, Quasi-Symmetry of Potential Energy Surfaces as Symmetry-Breaking of Energy Component Surfaces (abstract, presentation )