IMX Seminar Series - Atomic cluster expansion for bridging from electrons to materials properties

Properties of materials can in principle be computed ab initio from the Schrödinger equation. In practice the ab initio prediction of materials properties requires a series of careful and often hard to control approximations. In my talk I will briefly summarize the state of the art in the field and highlight key challenges. I will then focus on the coarse graining from quantum to classical models for developing efficient surrogate models of the atomic interaction. To this end I will introduce the atomic cluster expansion for a general and mathematically complete description of interacting atoms. Atomic cluster expansions can be fitted with little user interference, so that parameterizations for many different materials can be obtained quickly. I will show applications to the prediction of thermodynamic, mechanical and magnetic properties of materials.