14:00
For many questions of scientific interest, all-atom molecular simulations are still out of reach, in particular in materials engineering where large numbers of atoms, and often expensive force fields, are required. A long standing challenge has been to construct concurrent atomistic/continuum coupling schemes that use atomistic models in regions of space where high accuracy is required, with computationally efficient continuum models (e.g., FEM) of the elastic far-fields.
Many different mechanisms for achieving such atomistic/continuum couplings have been developed. To assess their relative merits, in particular accuracy/cost ratio, I will present a numerical analysis framework. I will use this framework to analyse in more detail a particularly popular scheme (the BQCE scheme), identifying key approximation parameters which can then be balanced (in a surprising way) to obtain an optimised formulation.
Finally, I will demonstrate that this analysis shows how to remove a severe bottlenecks in the BQCE scheme, leading to a new scheme with optimal convergence rate.