Molecular dynamics simulations require barostats to be performed at a constant pressure.
The usual recipe is to employ the Berendsen barostat first, which displays a first-order …

This monograph provides a general introduction to advanced computational methods for
free energy calculations, from the systematic and rigorous point of view of applied …

We show how to derive a simple integrator for the Langevin equation and illustrate how it is
possible to check the accuracy of the obtained distribution on the fly, using the concept of …

The efficiency of a Markov sampler based on the underdamped Langevin diffusion is studied
for high dimensional targets with convex and smooth potentials. We consider a classical …

This paper presents a Lie–Trotter splitting for inertial Langevin equations (geometric
Langevin algorithm) and analyzes its long-time statistical properties. The splitting is defined …

The purpose of the present article is to compare different phase-space sampling methods,
such as purely stochastic methods (Rejection method, Metropolized independence sampler …

We present a coupling framework to upper bound the total variation mixing time of various
Metropolis-adjusted, gradient-based Markov kernels in the 'high acceptance regime'. The …

This paper invites the reader to learn more about time integrators for Molecular Dynamics
simulation through a simple MATLAB implementation. An overview of methods is provided …

We compute the ground-state properties of fully polarized, trapped, one-dimensional
fermionic systems interacting through a Gaussian potential. We use an antisymmetric …

Metropolized integrators for ergodic stochastic differential equations (SDEs) are proposed
that (1) are ergodic with respect to the (known) equilibrium distribution of the SDEs and (2) …