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Multilayer atomic cluster expansion for semilocal interactions

Published version
Peer-reviewed

Type

Article

Change log

Authors

Ortner, C 
Csányi, G 

Abstract

Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate-range multiatom 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 multiatom interactions naturally within its remit. We demonstrate that ml-ACE significantly improves fit accuracy and efficiency compared to a local expansion on selected examples and provide physical intuition to understand this improvement.

Description

Keywords

51 Physical Sciences, Cardiovascular

Journal Title

Physical Review Research

Conference Name

Journal ISSN

2643-1564
2643-1564

Volume Title

4

Publisher

American Physical Society (APS)