230 citations · 1.3k across the 68 of their papers we have counts for
9 papers · 1 filter
Cluster dynamics modelling of materials: a new hybrid deterministic/stochastic coupling approach
Pierre Terrier, Manuel Athènes, Thomas Jourdan +2
Deterministic simulations of the rate equations governing cluster dynamics in materials are limited by the number of equations to integrate. Stochastic simulations are limited by t…
Robust determination of maximally-localized Wannier functions
Éric Cancès, Antoine Levitt, Gianluca Panati +1
We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input su…
An accurate scheme to solve cluster dynamics equations using a Fokker-Planck approach
Thomas Jourdan, Gabriel Stoltz, Frédéric Legoll +1
We present a numerical method to accurately simulate particle size distributions within the formalism of rate equation cluster dynamics. This method is based on a discretization of…
Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure
Ignacio Tejada, Laurent Brochard, Tony Lelievre +3
Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to ada…
Permutation-invariant distance between atomic configurations
Gregoire Ferre, Jean-Bernard Maillet, Gabriel Stoltz
We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables to directly compar…
Molecular Simulations of Shock to Detonation Transition in Nitromethane
J. -B. Maillet, G. Vallverdu, N. Desbiens +1
An extension of the model described in a previous work of Maillet, Soulard and Stoltz based on a Dissipative Particule Dynamics is presented and applied to liquid nitromethane. Lar…
Reducing the thermal conductivity of carbon nanotubes below the random isotope limit
Gabriel Stoltz, Natalio Mingo, Francesco Mauri
We find that introducing segmented isotopic disorder patterns may considerably reduce the thermal conductivity of pristine carbon nanotubes below the uncorrelated disorder value. T…
Thermal transport in isotopically disordered carbon nanotubes
Gabriel Stoltz, Michele Lazzeri, Francesco Mauri
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the sy…
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…