HIM Junior Trimester Program Computational Mathematics

Numerical methods in molecular simulation (Bonn, April 7-11th 2008)


Workshop schedule





Monday, April 7th


09:30-10:30 Welcome and coffee
10:30-11:00 Opening remarks
11:00-12:30 Wim Briels
Coarse graining of soft matter systems (1) (Abstract)
12:30-14:00 Lunch
14:00-15:30 Arnaud Guillin
Long time behavior of Markov processes: Various approaches (Abstract)
15:30-16:00 Coffee break
16:00-16:45 Chris Chipot
Reaction coordinates versus order parameters in free energy calculations (Abstract)
16:45-17:30 Aline Kurtzmann
Self-interacting diffusions (Abstract, Presentation)
18:30-20:00 Wine and bretzel reception at HIM



Tuesday, April 8th


09:00-10:30 Wim Briels
Coarse graining of soft matter systems (2) (Abstract)
10:30-11:00 Coffee break
11:00-11:45 Cosmin Marinica
Stability and mobility of small interstitials clusters in iron (Abstract)
11:45-12:30 Paul Fleurat-Lessard
A chemist view on reaction path (Abstract, Presentation)
12:30-14:00 Lunch
14:00-15:30 Arnaud Guillin
Long time behavior of Markov processes: Various approaches (Abstract)
15:30-16:00 Coffee break
16:00-16:45 Volodymyr Babin
Adaptively Biased Molecular Dynamics for Free Energy Calculations (Abstract, Presentation)
16:45-17:30 Manuel Athènes
Mapping equilibrium and non-equilibrium entropy landscapes from path-sampling (Abstract, Presentation)



Wednesday, April 9th


09:00-10:30 Pierre Del Moral
Particle Rare Event Stochastic Simulation Methods (Abstract, Presentation)
10:30-11:00 Coffee break
11:00-11:45 Benjamin Jourdain
Numerical analysis of the QMC method in a simple case (Abstract, Presentation)
11:45-12:30 Roland Assaraf
The generalized correlated sampling approach: toward an exact calculation of energy derivatives in Diffusion Monte Carlo (Abstract, Presentation)
12:30-14:00 Lunch
14:00-15:30 Raz Kupferman
Averaging and coarse-graining: the mathematics of modeling (Abstract, Presentation)
15:30-16:00 Coffee break
16:00-16:45 Sylvain Maire
A Monte Carlo method to compute principal eigenelements of some linear operators (Abstract, Presentation)
16:45-17:30 Andreas Eberle
Quantitative approximations of evolving probability measures (Abstract)



Thursday, April 10th


09:15-10:45
(Late start)
Pierre Del Moral
Particle Rare Event Stochastic Simulation Methods (Abstract, Presentation)
10:45-11:00 Coffee break
11:00-11:45 Carsten Hartmann
Model reduction for partially-observed stochastic differential equations (Abstract, Presentation)
11:45-12:30 Markos Katsoulakis
Coarse-graining, reconstruction and importance sampling methods for the simulation of many-particle stochastic systems (Abstract, Presentation)
12:30-14:00 Lunch
14:00-15:30 Raz Kupfermann
Averaging and coarse-graining: the mathematics of modeling (Abstract, Presentation)
15:30-16:00 Coffee break
16:00-16:45 Dimitrios Tsagkarogiannis
Reconstruction schemes for coarse-grained models (Abstract, Presentation)
20:00-22:00 Conference dinner



Friday, April 11th


09:00-09:45 Cedric Bernardin
Fourier law for Hamiltonian microscopic dynamics perturbed by a conservative noise (Abstract, Presentation)
10:00-10:45 Greg Pavliotis
From ballistic to diffusive motion in periodic potentials (Abstract)
10:30-11:00 Coffee break
11:00-11:45 Stephan De Bievre
Motion through an oscillator chain: diffusion and linear response (Abstract, Presentation)
11:45-12:00 Closing remarks