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Algorithms in Quantum Molecular Dynamics (AlgDynQua)
Algorithmes en dynamique quantique moléculaire HYBRID WORKSHOP / 14 – 18 SEPTEMBER 2020
(With abstracts)
HYBRID CONFERENCE SCHEDULE
(Marseille, France local time) https://www.thetimezoneconverter.com Discussion rooms will be available to registered conference participants via the link below. Your access code to the rooms is provided by the organizers.
This page is accessible with a password issued by CIRM.
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Organizing Committee
Rémi Carles (CNRS, IRMAR Rennes) 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.
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Speakers
Gabriel Breuil (Université de Montpellier) |