We discuss pressure computations for the hard-disk model performed since 1953 and
compare them to the results that we obtain with a powerful event-chain Monte Carlo and a …

In a world made of atoms, computer simulations of molecular systems such as proteins in
water play an enormous role in science. Software packages for molecular simulation have …

Monte Carlo simulations of systems of particles such as hard spheres or soft spheres with
singular kernels can display around a phase transition prohibitively long convergence times …

Event-chain Monte Carlo (ECMC) accelerates the sampling of hard-sphere systems, and
has been generalized to the potentials used in classical molecular simulations. Rather than …

We benchmark event-chain Monte Carlo (ECMC) algorithms for tethered hard-disk dipoles
in two dimensions in view of application of ECMC to water models in molecular simulation …

In molecular simulations, efficient methods for investigating equilibration and slow relaxation
in dense systems are crucial yet challenging. This study focuses on the diffusional …

We study the connection between damage spreading, a phenomenon long discussed in the
physics literature, and the coupling of Markov chains, a technique used to bound the mixing …

We discuss historic pressure computations for the hard-disk model performed since 1953,
and compare them to results that we obtain with a powerful event-chain Monte Carlo and a …

The overarching objective of this doctoral thesis is the development of a rigorous paradigm
for molecular simulation based on non-reversible Markov-chain Monte Carlo (MCMC) …