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

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

Abstract 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 clust...

Full description

Bibliographic Details
Main Authors: Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, Ralf Drautz
Format: Article
Language:English
Published: Nature Publishing Group 2021-06-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-021-00559-9

Internet

https://doi.org/10.1038/s41524-021-00559-9

Similar Items