Group Webinar October 14, 2020: Liang Qin
From Werner KRAUTH
group Webinar Wednesday, 14 October 2020 2020, 12h00
Speaker: Liang Qin (LPENS)
Title: Application of irreversible Monte Carlo in realistic long-range systems
Abstract: In this talk, I will present our study of irreversible Monte Carlo for classical long-range particle systems in the past three years, to pave the way for replacing widespread molecular dynamics in large-scale biochemical simulation. First, I will introduce methods used in the atomic simulation, and the basics of our event-chain Monte Carlo (ECMC). The second part presents the factorized Coulomb calculation and the dipole factor. Their combination leads to an O(NlogN)-per-sweep dipole sampling algorithm. In the third part, we developed a universal ECMC particle simulator, which we name JeLLyFysh. You will see a brief introduction over its usage. In part four, systems of many water molecules are simulated with the help of JeLLyFysh, and I will focus on the consequent rotational dynamics. This leads to our recent study of sequential Monte Carlo to fast relax molecular orientations.