Coarse-graining atomistic simulations

For many questions of scientific interest, all-atom molecular dynamics simulations are still out of reach, for example when accurate and hence computationally expensive force-fields are used, or in materials engineering where large numbers of atoms are required. A variety of coarse-graining techniques exist to reduce computational costs. In this talk, I will discuss the role that numerical analysis can (should?) play in this field.

For the majority of my presentation, I will focus on the particular example of atomistic-to-continuum coupling, which is a popular coarse-graining scheme for material defects. I will demonstrate how classical numerical analysis concepts can be applied to (1) understand the various errors committed in the coarse-graining process and (2) how to apply this analysis to optimise practical computational schemes.