Christoph Ortner - Modelling Atomic Properties with the Atomic Cluster Expansion - IPAM at UCLA
Presenter
March 29, 2022
Abstract
Recorded 29 March 2022. Christoph Ortner of the University of British Columbia presents "Modelling Atomic Properties with the Atomic Cluster Expansion" at IPAM's Multiscale Approaches in Quantum Mechanics Workshop.
Abstract: I will review the atomic cluster expansion for constructing hybrid mechanistic / data-driven interatomic potentials and other coarse-grained models from ab initio models. The method can be interpreted as a polynomial regression scheme, but despite (or maybe because of) its simplicity it naturally leads to high performance, crystal clear interpretability and excellent generalization properties. I will explain the key idea and then show-case a few features that make it a general and flexible modelling tool, for linear and nonlinear, invariant or covariant, atomic or global, properties, as well as a few of the first emerging models based on ACE methodology. Finally, I will summarize our attempts to rigorously justify the atomic cluster expansion from first principles, for example explaining how an in principle complex many-body model can be decomposed into local and low-dimensional components in various different ways.
Learn more online at: http://www.ipam.ucla.edu/programs/workshops/workshop-i-multiscale-approaches-in-quantum-mechanics/?tab=schedule