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20062023
most citedEnhanced sampling methods for molecular dynamics simulations

357 citations · 1.7k across the 74 of their papers we have counts for

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12 papers · 1 filter

math.AP2021

The Adaptive Biasing Force algorithm with non-conservative forces and related topics

Tony Lelièvre, Lise Maurin, Pierre Monmarché

We propose a study of the Adaptive Biasing Force method's robustness under generic (possibly non-conservative) forces. We first ensure the flat histogram property is satisfied in a…

math.AP2020

The exit from a metastable state: concentration of the exit point distribution on the low energy saddle points, part 2

Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux

We consider the first exit point distribution from a bounded domain of the stochastic process solution to the overdamped Langevin dynamics $$d X_t = -\nabla f(…

math.AP2019

The exit from a metastable state: concentration of the exit point distribution on the low energy saddle points

Giacomo Di Gesù, Tony Lelièvre, Dorian Le Peutrec +1

We consider the first exit point distribution from a bounded domain of the stochastic process solution to the overdamped Langevin dynamics $$d X_t = -\nabla f(…

math.AP2018

Exit event from a metastable state and Eyring-Kramers law for the overdamped Langevin dynamics

Tony Lelièvre, Dorian Le Peutrec, Boris Nectoux

In molecular dynamics, several algorithms have been designed over the past few years to accelerate the exit event from a metastable region of the configuration space. Some of them…

math.AP2018★ 1 cited

Stochastic homogenization of a scalar viscoelastic model exhibiting stress-strain hysteresis

Thomas Hudson, Frédéric Legoll, Tony Lelièvre

Motivated by rate-independent stress-strain hysteresis observed in filled rubber, this article considers a scalar viscoelastic model in which the constitutive law is random and var…

math.AP2017★ 2 cited

Sharp asymptotics of the first exit point density

Giacomo Di Gesù, Tony Lelièvre, Dorian Le Peutrec +1

We consider the exit event from a metastable state for the overdamped Langevin dynamics . Using tools from semiclassical analysis, we prov…