Multilayer atomic cluster expansion for semilocal interactions
Published version
Peer-reviewed
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Repository DOI
Change log
Authors
Bochkarev, A https://orcid.org/0000-0001-7229-5758
Lysogorskiy, Y https://orcid.org/0000-0003-4617-3188
Ortner, C
Csányi, G
Drautz, R https://orcid.org/0000-0001-7101-8804
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
Journal Title
Physical Review Research
Conference Name
Journal ISSN
2643-1564
2643-1564
2643-1564
Volume Title
4
Publisher
American Physical Society (APS)