Hybrid Modelling of Interatomic Forces
Christoph Ortner (University of Warwick)

Accurate molecular simulation requires computationally expensive quantum chemistry models that makes simulating complex material phenomena or large molecules intractable. The past decade has seen a revival of interatomic potentials (IPs), fast but traditionally inaccurate surrogate models, re-casting their construction as an approximation and data-fitting problem.
I will give an introduction to this problem, from a mixed modelling / data / mathematics perspective. In particular I want to show how it can be formalised as a high-dimensional approximation problem, with many structures that can be exploited to make it tractable. I will introduce two approximation schemes, both using different symmetric polynomials, targeting in particular efficiency and transferability, some preliminary simulation results, and the beginnings of a rigorous numerical analysis.

Joint work with Geneviève Dusson (CNRS Besançon), Markus Bachmayr (Mainz), Gabor Csanyi and Cas van der Oord (Cambridge), Simon Etter (NU Singapur).