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.
@article{arxiv.2205.08177,
title = {Multilayer atomic cluster expansion for semi-local interactions},
author = {Anton Bochkarev and Yury Lysogorskiy and Christoph Ortner and Gábor Csányi and Ralf Drautz},
journal= {arXiv preprint arXiv:2205.08177},
year = {2022}
}