357 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- CERMICSFR35 papers
- École nationale des ponts et chausséesFR27 papers
- Institut national de recherche en sciences et technologies du numériqueFR25 papers
- Centre National de la Recherche ScientifiqueFR11 papers
- Pôle de recherche et d'enseignement supérieur Université Paris-EstFR9 papers
- Laboratoire NavierFR5 papers
- Imperial College LondonGB4 papers
- Laboratoire de Mathématiques de BesançonFR3 papers
- Laboratoire de Mathématiques d'OrsayFR3 papers
- Laboratoire d'Hydraulique Saint-VenantFR3 papers
- Université Paris-SaclayFR3 papers
- Centre de Recherche en Mathématiques de la DécisionFR2 papers
45 papers
Error estimates and variance reduction for nonequilibrium stochastic dynamics
Gabriel Stoltz
Equilibrium properties in statistical physics are obtained by computing averages with respect to Boltzmann-Gibbs measures, sampled in practice using ergodic dynamics such as the La…
About the structural stability of Maxwell fluids: convergence toward elastodynamics
Sébastien Boyaval
Maxwell's models for viscoelastic flows are famous for their potential to unify elastic motions of solids with viscous motions of liquids in the continuum mechanics perspective. Bu…
Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations
Thê Hoang Ngoc Minh, Gabriel Stoltz, Benjamin Rotenberg
Using Brownian dynamics simulations, we investigate the effects of confinement, adsorption on surfaces and ion-ion interactions on the response of confined electrolyte solutions to…
Non-intrusive implementation of a wide variety of Multiscale Finite Element Methods
Rutger A. Biezemans, Claude Le Bris, Frédéric Legoll +1
Multiscale Finite Element Methods (MsFEMs) are now well-established finite element type approaches dedicated to multiscale problems. They first compute local, oscillatory, problem-…
Numerical stability and efficiency of response property calculations in density functional theory
Eric Cancès, Michael F. Herbst, Gaspard Kemlin +2
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually…
On basis set optimisation in quantum chemistry
Eric Cancès, Geneviève Dusson, Gaspard Kemlin +1
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-s…
Estimation of statistics of transitions and Hill relation for Langevin dynamics
Tony Lelièvre, Mouad Ramil, Julien Reygner
In molecular dynamics, statistics of transitions, such as the mean transition time, are macroscopic observables which provide important dynamical information on the underlying micr…
A priori error analysis of linear and nonlinear periodic Schr{ö}dinger equations with analytic potentials
Eric Cancès, Gaspard Kemlin, Antoine Levitt
This paper is concerned with the numerical analysis of linear and nonlinear Schr{ö}dinger equations with analytic potentials. While the regularity of the potential (and the source…
Non-intrusive implementation of Multiscale Finite Element Methods: an illustrative example
Rutger A. Biezemans, Claude Le Bris, Frederic Legoll +1
Multiscale Finite Element Methods (MsFEM) are finite element type approaches dedicated to multiscale problems. They first compute local, oscillatory, problem-dependent basis functi…
Tensor approximation of the self-diffusion matrix of tagged particle processes
Jad Dabaghi, Virginie Ehrlacher, Christoph Strössner
The objective of this paper is to investigate a new numerical method for the approximation of the self-diffusion matrix of a tagged particle process defined on a grid. While standa…
Enhanced sampling methods for molecular dynamics simulations
Jérôme Hénin, Tony Lelièvre, Michael R. Shirts +2
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration…
Optimal friction matrix for underdamped Langevin sampling
Martin Chak, Nikolas Kantas, Tony Lelièvre +1
A systematic procedure for optimising the friction coefficient in underdamped Langevin dynamics as a sampling tool is given by taking the gradient of the associated asymptotic vari…
A robust and efficient line search for self-consistent field iterations
Michael F. Herbst, Antoine Levitt
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatical…
Uniform minorization condition and convergence bounds for discretizations of kinetic Langevin dynamics
Alain Durmus, Aurélien Enfroy, Éric Moulines +1
We study the convergence in total variation and -norm of discretization schemes of the underdamped Langevin dynamics. Such algorithms are very popular and commonly used in molec…
Weighted -contractivity of Langevin dynamics with singular potentials
Evan Camrud, David P. Herzog, Gabriel Stoltz +1
Convergence to equilibrium of underdamped Langevin dynamics is studied under general assumptions on the potential allowing for singularities. By modifying the direct approach t…
Building Kohn-Sham potentials for ground and excited states
Louis Garrigue
We analyze the inverse problem of Density Functional Theory using a regularized variational method. First, we show that given and a target density , there exist potentials h…
Scaling limits for the generalized Langevin equation
G. A. Pavliotis, G. Stoltz, U. Vaes
In this paper, we study the diffusive limit of solutions to the generalized Langevin equation (GLE) in a periodic potential. Under the assumption of quasi-Markovianity, we obtain s…
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…
Convergence analysis of direct minimization and self-consistent iterations
Eric Cancès, Gaspard Kemlin, Antoine Levitt
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed…
Multiple projection MCMC algorithms on submanifolds
Tony Lelièvre, Gabriel Stoltz, Wei Zhang
We propose new Markov Chain Monte Carlo algorithms to sample probability distributions on submanifolds, which generalize previous methods by allowing the use of set-valued maps in…
Outliers Detection in Networks with Missing Links
Solenne Gaucher, Olga Klopp, Geneviève Robin
Outliers arise in networks due to different reasons such as fraudulent behavior of malicious users or default in measurement instruments and can significantly impair network analys…
Viscoelastic flows with conservation laws
Sébastien Boyaval
We propose in this work the first symmetric hyperbolic system of conservation laws to describe viscoelastic flows of Maxwell fluids, i.e. fluidswith memory that are characterized b…
Coulomb gases under constraint: some theoretical and numerical results
Djalil Chafaï, Grégoire Ferré, Gabriel Stoltz
We consider Coulomb gas models for which the empirical measure typically concentrates, when the number of particles becomes large, on an equilibrium measure minimizing an electrost…
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…