Characterisation and simulation of rare events in molecular dynamics (Carsten Hartmann, BTU, Cottbus-Senftenberg)

07.03.2017 14:15

A considerable part of the computational resources of molecular dynamics simulations aims at predicting and quantifying rare events, such as the folding of a protein or a phase transition. Simulating rare events is often prohibitive, especially if the equations of motion are high-dimensional, as is the case in molecular dynamics. I will discuss a recent Monte-Carlo approach for rare event simulation that combines ideas from optimal control, stochastic simulation and statistical mechanics. The idea is to perturb the dynamics in a systematic fashion, so that the rare event under investigation is no longer rare and can be easily sampled. I will discuss the general idea behind the optimal control approach and its numerical solution based on the minimization of
a suitable (cross-)entropy functional.

Lieu

salle 623, Séminaire d'analyse numérique

entrée libre