Invited by Prof. Weihua Deng of School of Mathematics and Statistics, Prof. Shi Jin from Institute of Natural Sciences, Shanghai Jiao Tong University will give a lecture.

Title: Random Batch Methods for molecular dynamics

Time: 10:30 a.m.,Sep. 25th, 2021

Location: Room 631, Polytechnic building

Abstract: We first develop random batch methods for classical interacting particle systems with large number of particles. These methods use small but random batches for particle interactions,thus the computational cost is reduced from O(N^2) per time step to O(N), for asystem with N particles with binary interactions. For one of the methods, we give a particle number independent error estimate under some special interactions.

This method is also extended tomolecular dynamics with Coulomb interactions, in the framework of Ewald summation. We will show its superior performance compared to the current state-of-the-art methods (for example PPPM) for the corresponding problems, in the computational efficiency and parallelizability.