Assessing numerical methods for molecular and particle simulation

Dr. Xiaocheng Shang

I will discuss the design of state-of-the-art numerical methods for molecular dynamics, focusing on the demands of soft matter simulation, where the purposes include sampling and dynamics calculations both in and out of equilibrium. I will also discuss the characteristics of different algorithms, including their essential conservation properties, the convergence of averages, and the accuracy of numerical discretizations.

Overview D-MATL Seminar 2018