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

  title={Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon},
  author={Yury Lysogorskiy and Cas van der Oord and A. V. Bochkarev and Sarath Menon and Matteo Rinaldi and Thomas Hammerschmidt and Matous Mrovec and Aidan Thompson and G{\'a}bor Cs{\'a}nyi and Christoph Ortner and Ralf Drautz},
  journal={npj Computational Materials},
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 PACE 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 PACE shifts a… 
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