A uniformly accurate integrator for the approximation of penalized Langevin dynamics (Adrien Laurent, Bergen)

23.11.2021 14:00

In molecular dynamics, Langevin dynamics are used to model the motion of a set of particles. If some constraints are added (that appear, for instance, in the case of covalent bonds between atoms), the dynamics naturally lie on a manifold. In practice, constraints are satisfied up to a parameter ε and the solutions evolves in the vicinity of a manifold.
After a brief overview of the existing methods in R^d and on manifolds, we will introduce a new integrator whose cost and accuracy do not depend on ε. We present numerical experiments to confirm the theoretical findings, in the context of weak convergence and for the invariant measure, on a torus and on the orthogonal group in high dimension and codimension.

Lieu

Bâtiment: Conseil Général 7-9

Room 1-05, Séminaire d'analyse numérique

entrée libre