230 citations · 1.3k across the 68 of their papers we have counts for
6 papers · 1 filter
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…
A reduced model for shock and detonation waves. I. The inert case
G. Stoltz
We present a model of mesoparticles, very much in the Dissipative Particle Dynamics spirit, in which a molecule is replaced by a particle with an internal thermodynamic degree of f…
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…
An efficient sampling algorithm for Variational Monte Carlo
Anthony Scemama, Tony Lelièvre, Gabriel Stoltz +2
We propose a new algorithm for sampling the -body density in the Variational Monte Carlo (VMC) framework. This algorithm is based u…
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…
The Electronic Ground State Energy Problem: a New Reduced Density Matrix Approach
Eric Cances, Gabriel Stoltz, Mathieu Lewin
We present here a formulation of the electronic ground-state energy in terms of the second order reduced density matrix, using a duality argument. It is shown that the computation…