3 papers
math.NA2026
Mathematical analysis and numerical methods for the computation of transport coefficients in molecular dynamics
Noe Blassel, Louis Carillo, Shiva Darshan +7
We review various numerical approaches to compute transport coefficients in molecular dynamics. These approaches can be broadly classified into three groups: (i) nonequilibrium met…
math.NA2025
Improving sampling by modifying the effective diffusion
Tony Lelièvre, Régis Santet, Gabriel Stoltz
Markov chain Monte Carlo samplers based on discretizations of (overdamped) Langevin dynamics are commonly used in the Bayesian inference and computational statistical physics liter…
math.NA2025
Optimizing the diffusion coefficient of overdamped Langevin dynamics
Tony Lelièvre, Grigorios A. Pavliotis, Geneviève Robin +2
Overdamped Langevin dynamics are reversible stochastic differential equations which are commonly used to sample probability measures in high-dimensional spaces, such as the ones ap…