29–30 Aug 2024
Max Planck Institute for Dynamics of Complex Technical Systems
Europe/Berlin timezone

Error estimates in molecular dynamics

29 Aug 2024, 13:00
1h
Main/groundfloor-V0.05/2+3 - Prigogine (Max Planck Institute for Dynamics of Complex Technical Systems)

Main/groundfloor-V0.05/2+3 - Prigogine

Max Planck Institute for Dynamics of Complex Technical Systems

Sandtorstr. 1 39106 Magdeburg
100
Talk

Speaker

Gabriel Stoltz ((CERMICS, Ecole des Ponts & Project-team MATHERIALS, Inria Paris)

Description

I will provide a brief introduction to molecular dynamics (the computational implementation of the theory of statistical physics) and relate it to Bayesian inference, as these are two situations where sampling a high dimensional probability measure is required. Average properties for these two applications are typically obtained through ergodic averages of discretizations of certain stochastic differential equations. I will provide an introduction to the most popular stochastic dynamics to this end and their numerical analysis -- in particular error estimates on the timestep discretization bias, and estimates on the statistical error.

Primary author

Gabriel Stoltz ((CERMICS, Ecole des Ponts & Project-team MATHERIALS, Inria Paris)

Presentation materials

There are no materials yet.