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Title: Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

Journal Article · · npj Computational Materials
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  1. Ruhr Univ., Bochum (Germany)
  2. Univ. of Cambridge (United Kingdom)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  4. Univ. of British Columbia, Vancouver, BC (Canada)
+ Show Author Affiliations

The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code that is suitable for use in large-scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA); German Research Foundation (DFG)
Grant/Contract Number:
NA0003525; 405621217
OSTI ID:
1830519
Report Number(s):
SAND-2021-13417J; 701209
Journal Information:
npj Computational Materials, Vol. 7, Issue 1; ISSN 2057-3960
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

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