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

作     者：Yury Lysogorskiy Cas van der Oord Anton Bochkarev Sarath Menon Matteo Rinaldi Thomas Hammerschmidt Matous Mrovec Aidan Thompson Gábor Csányi Christoph Ortner Ralf Drautz 

作者机构：ICAMSRuhr-Universität BochumBochumGermany Engineering LaboratoryUniversity of CambridgeCambridgeUK Center for Computing ResearchSandia National LaboratoriesAlbuquerqueNMUSA Department of MathematicsUniversity of British ColumbiaVancouverBCCanada 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2021年第7卷第1期

页      面：878-889页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：The authors acknowledge helpful discussions with Marc Cawkwell.R.D.acknowledges funding through the German Science Foundation(DFG),project number 405621217 Sandia National Laboratories is a multimission laboratory managed and operated by National Technology&Engineering Solutions of Sandia,LLC,a wholly owned subsidiary of Honeywell International Inc.,for the U.S.Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525 

主　　题：functions expansion cluster 

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