As shown by Jarzynski, free energy differences between equilibrium states can be
expressed in terms of the statistics of work carried out on a system during non-equilibrium …

The influence of the local environment on vacancy and self-interstitial formation energies
has been investigated in a face-centered-cubic (fcc) Fe-10Ni-20Cr model alloy by analyzing …

We describe a technique for constraining macroscopic fluctuations in thermodynamic
variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular …

In the waste recycling Monte Carlo (WRMC) algorithm, multiple trial states may be
simultaneously generated and utilized during Monte Carlo moves to improve the statistical …

Directly computing linear mass transport coefficients in stochastic models entails integrating
over time the equilibrium correlations between atomic displacements. Here, we show how to …

Abstract The Monte Carlo method is a stochastic simulation approach essentially used to
estimate multi-dimensional integrals. This is traditionally achieved by generating a sample of …

Transition path sampling is a method for estimating the rates of rare events in molecular
systems based on the gradual transformation of a path distribution containing a small …

Transition path sampling is a rare-event method that estimates state-to-state time-correlation
functions in many-body systems from samples of short trajectories. In this framework, it is …

L'objectif de ce travail consiste d'une part à étudier la plasticité dans le dioxyde d'uranium en
décrivant à l'échelle atomique le mécanisme de glissement des dislocations, et d'autre part …

Directly computing mass transport coefficients in stochastic models requires integrating over
time the equilibrium correlations between atomic displacements. Here, we show how to …