Multilayer atomic cluster expansion for semi-local interactions

TL;DR

This paper introduces ml-ACE, a multilayer atomic cluster expansion method that captures semi-local multi-atom interactions, leading to improved accuracy in modeling interatomic potentials beyond traditional local and electrostatic assumptions.

Contribution

The paper presents a novel multilayer atomic cluster expansion (ml-ACE) that incorporates semi-local multi-atom interactions, enhancing the modeling of interatomic potentials.

Findings

ml-ACE significantly improves fit accuracy over local expansions

Provides physical intuition for the observed improvements

Demonstrates effectiveness on selected examples

Abstract

Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom interactions that arise from the relaxation of the electronic structure. Here, we present the multilayer atomic cluster expansion (ml-ACE) that includes collective, semi-local multi-atom interactions naturally within its remit. We demonstrate that ml-ACE significantly improves fit accuracy compared to a local expansion on selected examples and provide physical intuition to understand this improvement.