5 papers
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…
Overdamped limits for Langevin dynamics with position-dependent coefficients via -hypocoercivity
Noé Blassel
This note provides a simple derivation of the overdamped approximation for kinetic (or underdamped) equilibrium Langevin dynamics, in cases where certain coefficients depend on the…
Shape optimization of metastable states
Noé Blassel, Tony Lelièvre, Gabriel Stoltz
The definition of metastable states is an ubiquitous task in the design and analysis of molecular simulations, and is a crucial input in a variety of acceleration methods for the s…
Quantitative low-temperature spectral asymptotics for reversible diffusions in temperature-dependent domains
Noé Blassel, Tony Lelièvre, Gabriel Stoltz
We derive novel low-temperature asymptotics for the spectrum of the infinitesimal generator of the overdamped Langevin dynamics. The novelty is that this operator is endowed with h…
Fixing the flux: A dual approach to computing transport coefficients
Noé Blassel, Gabriel Stoltz
We present a method to compute transport coefficients in molecular dynamics. Transport coefficients quantify the linear dependencies of fluxes in non-equilibrium systems subject to…