230 citations · 1.3k across the 68 of their papers we have counts for
23 papers · 1 filter
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…
Thermo-mechanical transport in rotor chains
Alessandra Iacobucci, Stefano Olla, Gabriel Stoltz
We study the macroscopic profiles of temperature and angular momentum in the stationary state of chains of rotors under a thermo-mechanical forcing applied at the boundaries. These…
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…
Stable schemes for dissipative particle dynamics with conserved energy
Gabriel Stoltz
This article presents a new numerical scheme for the discretization of dissipative particle dynamics with conserved energy. The key idea is to reduce elementary pairwise stochastic…
Langevin dynamics with general kinetic energies
Gabriel Stoltz, Zofia Trstanova
We study Langevin dynamics with a kinetic energy different from the standard, quadratic one in order to accelerate the sampling of Boltzmann-Gibbs distributions. In particular, thi…
Size consistency in Smoothed Dissipative Particle Dynamics
G. Faure, J. Roussel, J. -B. Maillet +1
Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic method which allows to select the level of resolution at which a fluid is simulated. In this work, we study the consis…
Error Analysis of Modified Langevin Dynamics
Stephane Redon, Gabriel Stoltz, Zofia Trstanova
We consider Langevin dynamics associated with a modified kinetic energy vanishing for small momenta. This allows us to freeze slow particles, and hence avoid the re-computation of…
Nonlinear Fluctuating Hydrodynamics in One Dimension: the Case of Two Conserved Fields
Herbert Spohn, Gabriel Stoltz
We study the BS model, which is a one-dimensional lattice field theory taking real values. Its dynamics is governed by coupled differential equations plus random nearest neighbor e…
Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting
Lingling Cao, Gabriel Stoltz, Tony Lelièvre +2
We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated…
The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics
Benedict Leimkuhler, Charles Matthews, Gabriel Stoltz
We consider numerical methods for thermodynamic sampling, i.e. computing sequences of points distributed according to the Gibbs-Boltzmann distribution, using Langevin dynamics and…
Negative thermal conductivity of chains of rotors with mechanical forcing
Alessandra Iacobucci, Frederic Legoll, Stefano Olla +1
We consider chains of rotors subjected to both thermal and mechanical forcings,in a nonequilibrium steady-state. Unusual nonlinear profiles of temperature and velocities are observ…
Nonequilibrium shear viscosity computations with Langevin dynamics
Remi Joubaud, Gabriel Stoltz
We study the mathematical properties of a nonequilibrium Langevin dynamics which can be used to estimate the shear viscosity of a system. More precisely, we prove a linear response…
Microscopic calculations of Hugoniot curves of neat TATB and of its detonation products
Emeric Bourasseau, Jean-Bernard Maillet, Nicolas Desbiens +1
We compute the Hugoniot curves of both neat TATB and its detonation products mixture using atomistic simulation tools. To compute the Hugoniot states, we adapted our "Sampling Cons…
Anomalous diffusion for a class of systems with two conserved quantities
Cédric Bernardin, Gabriel Stoltz
We introduce a class of one dimensional deterministic models of energy-volume conserving interfaces. Numerical simulations show that these dynamics are genuinely super-diffusive. W…
Langevin dynamics with constraints and computation of free energy differences
Tony Lelievre, Mathias Rousset, Gabriel Stoltz
In this paper, we consider Langevin processes with mechanical constraints. The latter are a fundamental tool in molecular dynamics simulation for sampling purposes and for the comp…
Thermal conductivity of the Toda lattice with conservative noise
Alessandra Iacobucci, Frederic Legoll, Stefano Olla +1
We study the thermal conductivity of the one dimensional Toda lattice perturbed by a stochastic dynamics preserving energy and momentum. The strength of the stochastic noise is con…
Free energy calculations: An efficient adaptive biasing potential method
Bradley M. Dickson, Frederic Legoll, Tony Lelievre +2
We develop an efficient sampling and free energy calculation technique within the adaptive biasing potential (ABP) framework. By mollifying the density of states we obtain an appro…
Constant entropy sampling and release waves of shock compressions
Jean-Bernard Maillet, Emeric Bourasseau, Laurent Soulard +2
We present several equilibrium methods that allow to compute isentropic processes, either during the compression or the release of the material. These methods are applied to comput…
Sampling constraints in average: The example of Hugoniot curves
Jean-Bernard Maillet, Gabriel Stoltz
We present a method for sampling microscopic configurations of a physical system distributed according to a canonical (Boltzmann-Gibbs) measure, with a constraint holding in averag…
Computation of free energy profiles with parallel adaptive dynamics
Tony Lelievre, Mathias Rousset, Gabriel Stoltz
We propose a formulation of adaptive computation of free energy differences, in the ABF or nonequilibrium metadynamics spirit, using conditional distributions of samples of configu…
Path sampling with Stochastic Dynamics: Some new Algorithms
Gabriel Stoltz
We propose here some new sampling algorithms for Path Sampling in the case when stochastic dynamics are used. In particular, we present a new proposal function for equilibrium samp…
Computation of free energy differences through nonequilibrium stochastic dynamics: the reaction coordinate case
Tony Lelievre, Mathias Rousset, Gabriel Stoltz
The computation of free energy differences through an exponential weighting of out of equilibrium paths (known as the Jarzynski equality) is often used for transitions between stat…
Equilibrium Sampling From Nonequilibrium Dynamics
Mathias Rousset, Gabriel Stoltz
We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random…