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Multilayer atomic cluster expansion for semilocal interactions

A. Bochkarev, Y. Lysogorskiy, C. Ortner, G. Csányi, R. Drautz

Physical Review Research, 4, L042019, (2022)

DOI: 10.1103/physrevresearch.4.l042019

Download: BibTEX

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.

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{"type":"article", "name":"a.bochkarev202212", "author":"A. Bochkarev and Y. Lysogorskiy and C. Ortner and G. Csányi and R. Drautz", "title":"Multilayer atomic cluster expansion for semilocal interactions", "journal":"Physical Review Research", "volume":"4", "OPTnumber":"4", "OPTmonth":"12", "year":"2022", "OPTpages":"L042019", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/physrevresearch.4.l042019"}
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