Modelling Atomic Properties with the Atomic Cluster Expansion - IPAM at UCLA

Explore a comprehensive lecture on the atomic cluster expansion method for constructing hybrid mechanistic and data-driven interatomic potentials. Delve into the principles of this polynomial regression scheme, examining its simplicity, high performance, interpretability, and excellent generalization properties. Discover how the atomic cluster expansion can be applied to various atomic properties, including linear and nonlinear, invariant or covariant, and atomic or global characteristics. Gain insights into emerging models based on ACE methodology and understand attempts to rigorously justify the atomic cluster expansion from first principles. Learn how complex many-body models can be decomposed into local and low-dimensional components through different approaches.

Christoph Ortner - Modelling Atomic Properties with the Atomic Cluster Expansion - IPAM at UCLA