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  • Letter
  • Open Access

Multilayer atomic cluster expansion for semilocal interactions

Anton Bochkarev1,*, Yury Lysogorskiy1, Christoph Ortner2, Gábor Csányi3, and Ralf Drautz1,†

  • 1ICAMS, Ruhr-Universität Bochum, Bochum, Germany
  • 2Department of Mathematics, University of British Columbia, Vancouver, British Columbia, Canada V6T 1Z2
  • 3Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, United Kingdom

  • *anton.bochkarev@rub.de
  • †ralf.drautz@rub.de
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Phys. Rev. Research 4, L042019 – Published 1 November, 2022

DOI: https://doi.org/10.1103/PhysRevResearch.4.L042019

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.

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Outline

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Phys. Rev. Research 4, L042019– Published 1 November, 2022
  • Received 14 March 2022
  • Revised 18 July 2022
  • Accepted 20 July 2022
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