Quantification of coarse-graining error in Langevin and overdamped Langevin dynamics

M.H. Duong, A. Lamacz, M.A. Peletier, A. Schlichting, U. Sharma

Research output: Contribution to journalArticleAcademicpeer-review

9 Citations (Scopus)
56 Downloads (Pure)

Abstract

In molecular dynamics and sampling of high dimensional Gibbs measures coarse-graining is an important technique to reduce the dimensionality of the problem. We will study and quantify the coarse-graining error between the coarse-grained dynamics and an effective dynamics. The effective dynamics is a Markov process on the coarse-grained state space obtained by a closure procedure from the coarse-grained coefficients. We obtain error estimates both in relative entropy and Wasserstein distance, for both Langevin and overdamped Langevin dynamics. The approach allows for vectorial coarse-graining maps. Hereby, the quality of the chosen coarse-graining is measured by certain functional inequalities encoding the scale separation of the Gibbs measure. The method is based on error estimates between solutions of (kinetic) Fokker-Planck equations in terms of large-deviation rate functionals.

Original languageEnglish
Pages (from-to)4517-4566
Number of pages50
JournalNonlinearity
Volume31
Issue number10
DOIs
Publication statusPublished - Oct 2018

Keywords

  • Coarse-graining
  • effective dynamics for SDEs
  • functional inequalities
  • Langevin equation
  • large-deviation rate functionals
  • relative entropy techniques
  • coarse-graining

Fingerprint

Dive into the research topics of 'Quantification of coarse-graining error in Langevin and overdamped Langevin dynamics'. Together they form a unique fingerprint.

Cite this