集群扩展
星团(航天器)
趋同(经济学)
原子单位
线性子空间
原子序数
耦合簇
原子间势
非线性系统
原子物理学
物理
材料科学
统计物理学
计算机科学
量子力学
分子动力学
数学
分子
几何学
程序设计语言
经济
经济增长
出处
期刊:Physical review
[American Physical Society]
日期:2019-01-08
卷期号:99 (1)
被引量:278
标识
DOI:10.1103/physrevb.99.014104
摘要
The atomic cluster expansion is developed as a complete descriptor of the local atomic environment, including multicomponent materials, and its relation to a number of other descriptors and potentials is discussed. The effort for evaluating the atomic cluster expansion is shown to scale linearly with the number of neighbors, irrespective of the order of the expansion. Application to small Cu clusters demonstrates smooth convergence of the atomic cluster expansion to meV accuracy. By introducing nonlinear functions of the atomic cluster expansion an interatomic potential is obtained that is comparable in accuracy to state-of-the-art machine learning potentials. Because of the efficient convergence of the atomic cluster expansion relevant subspaces can be sampled uniformly and exhaustively. This is demonstrated by testing against a large database of density functional theory calculations for copper.
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