Algorithms in Quantum Molecular Dynamics  (AlgDynQua)
Algorithmes en dynamique quantique moléculaire 

(With abstracts)
(Marseille, France local time)
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Organizing Committee

Rémi Carles (CNRS, IRMAR Rennes)
Clotilde Fermanian (Université Paris-Est – Créteil Val de Marne)
Caroline Lasser (TU Munich)

The project aims at developing algorithms for simulating molecular dynamics. Actually, because of the large number of parameters required for representing a molecule, numerical methods are complicated to implement. One talks of the « curse of dimensionality ». Several kinds of algorithms have been developed in theoretical chemistry. However, very few of them enjoy a mathematical justification with an estimation of the convergence. We aim at studying the existing algorithms, as the MCTDH method which is widely use, and to develop new algorithms with a mathematical analysis. The underlying molecular phenomenon are related with the analysis of semi-conductor materials like Graphen, system-bath models (spin-bosons, Caldeira-Legget system in Physics of Condensed Matter). They also appear in astrochemistry, opening a large field of application to our works, which, from the mathematical point of view, belong to semi-classical analysis, and use tools such as Fourier Integral Operators and Wigner distributions. 

Gabriel Breuil (Université de Montpellier)
Rémi Carles (CNRS, IRMAR Université de Rennes 1)
Quentin Chauleur (CNRS, Université de Rennes 1)
Lucien Dupuy (Laboratoire Univers et Particules de Montpellier)
Erwan Faou (INRIA Rennes)
Clotilde Fermanian (Université Paris-Est – Créteil Val de Marne)
Lysianne Hari (Université de Franche-Comté)
Alain Joye (Université Grenoble-Alpes)
Benjamin Lasorne (CNRS Université de Montpellier)
David Lauvergnat (université Paris-Saclay)
Gérard Parlant (Université de Montpellier)
Yohann Scribano (Université de Montpellier)
Jiri Vanicek (Ecole Polytechnique Fédérale de Lausanne)
Laurent Wiesenfeld (CNRS LAC Université Paris-Saclay)