activity
20052023
most citedMachine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems

230 citations · 1.3k across the 68 of their papers we have counts for

collaborators
Showing 2017Show all

6 papers · 1 filter

math.NA2017

A perturbative approach to control variates in molecular dynamics

Julien Roussel, Gabriel Stoltz

We propose a general variance reduction strategy for diffusion processes. Our approach does not require the knowledge of the measure that is sampled, which may indeed be unknown as…

math.NA2017

Error estimates on ergodic properties of discretized Feynman-Kac semigroups

Grégoire Ferré, Gabriel Stoltz

We consider the numerical analysis of the time discretization of Feynman-Kac semigroups associated with diffusion processes. These semigroups naturally appear in several fields, su…

math.PR2017★ 14 cited

Longtime convergence of the Temperature-Accelerated Molecular Dynamics Method

Gabriel Stoltz, Eric Vanden-Eijnden

The equations of the temperature-accelerated molecular dynamics (TAMD) method for the calculations of free energies and partition functions are analyzed. Specifically, the exponent…

cond-mat.stat-mech2017

Stable and accurate schemes for smoothed dissipative particle dynamics

Gérôme Faure, Gabriel Stoltz

Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic particle method which allows to select the level of resolution at which a fluid is simulated. The numerical integratio…

math.NA2017

Spectral methods for Langevin dynamics and associated error estimates

Julien Roussel, Gabriel Stoltz

We prove the consistency of Galerkin methods to solve Poisson equations where the differential operator under consideration is the generator of the Langevin dynamics. We show in pa…

math-ph2017★ 1 cited

Convergence rates for nonequilibrium Langevin dynamics

Alessandra Iacobucci, Stefano Olla, Gabriel Stoltz

We study the exponential convergence to the stationary state for nonequilibrium Langevin dynamics, by a perturbative approach based on hypocoercive techniques developed for equilib…