To fill the gap between accurate(and expensive)ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials,a new class of descriptions of atomic interactions has emerged and be...To fill the gap between accurate(and expensive)ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials,a new class of descriptions of atomic interactions has emerged and been widely applied;i.e.machine learning potentials(MLPs).One recently developed type of MLP is the deep potential(DP)method.In this review,we provide an introduction to DP methods in computational materials science.The theory underlying the DP method is presented along with a step-by-step introduction to their development and use.We also review materials applications of DPs in a wide range of materials systems.The DP Library provides a platform for the development of DPs and a database of extant DPs.We discuss the accuracy and efficiency of DPs compared with ab initio methods and empirical potentials.展开更多
基金T W and D J S gratefully acknowledge the support of the Research Grants Council,Hong Kong SAR,through the Collaborative Research Fund Project No.8730054The work of H W is supported by the National Science Foundation of China under Grant Nos.11871110 and 12122103The work of W E is supported in part by a gift from iFlytek to Princeton University。
文摘To fill the gap between accurate(and expensive)ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials,a new class of descriptions of atomic interactions has emerged and been widely applied;i.e.machine learning potentials(MLPs).One recently developed type of MLP is the deep potential(DP)method.In this review,we provide an introduction to DP methods in computational materials science.The theory underlying the DP method is presented along with a step-by-step introduction to their development and use.We also review materials applications of DPs in a wide range of materials systems.The DP Library provides a platform for the development of DPs and a database of extant DPs.We discuss the accuracy and efficiency of DPs compared with ab initio methods and empirical potentials.
