Groupe de Travail des Thésard·es du LJLL

Exposés passés

 Velocity jump processes for faster molecular dynamics simulations. Nicolaï Gouraud (LJLL / LCT / Qubit)

21 Février 2024 à 17h

We describe a new route to accelerate molecular dynamics through the use of velocity jump processes allowing for an adaptive time-step specific to each atom-atom pair (2-body) interactions. The easy to compute, fast-varying short-range parts are treated with a small time step, and the hard to compute, more regular long-range parts are taken into account in specific velocity adjustment at random times. The method yields a significant computational gain, while preserving accuracy and dynamical properties of the process.
In my talk I will describe the Markov process that we want to simulate (a hybrid between a diffusion and a jump process) as well as the splitting scheme that we use, explain how Poisson thinning allows an efficient sampling of jump times and finally say a few words on the implementation of the algorithm.