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Random batch list method for metallic system with embedded atom potential

delete2026-04-24
delete0
PRE
AI
J
Jieqiong Zhang
J
Jizu Huang *
杨
杨子浩 (Zihao Yang) *
DOI：10.1016/j.cpc.2026.110170delete
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摘要

摘要

En 中文
嵌入原子法（EAM）是多体短程势的一种，在分子动力学模拟中广泛应用，尤其在金属体系中。为提高计算短程相互作用的效率，我们将随机批列表（RBL）概念扩展至EAM势，得到RBL-EAM算法。新方法引入两组“核心-壳层”列表，分别用于近似计算主体电子密度和力项。核心区域直接计算相互作用，壳层区域采用随机批列表减少相互作用对数，从而显著降低计算复杂度和存储需求。我们提供了主体电子密度和力项的无偏估计。鉴于金属体系属于牛顿对系统，我们扩展RBL-EAM算法利用这一性质，使计算成本减半。数值算例包括晶格常数、径向分布函数及弹性常数，表明RBL-EAM方法在保证精度的前提下，可显著加速模拟数倍。
Keyword:
Random batch list
Embedded atom method
Metallic systems
Molecular dynamics
Computational efficiency

期刊

Computer Physics Communications 封面图
Computer Physics Communications
IF:
3.4
论文数:
1.2W
被引数:
3.7W

机构

N
northwestern polytechnical university
学者数:
1.3W
论文数: 4.6K
被引数: 0
N
northwest university
学者数:
3.3K
论文数: 1.0K
被引数: 0
C
Chinese Academy of Sciences
学者数:
3.9W
论文数: 1.5W
被引数: 58.4W
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