一个高效的增长模式算法 (GrowPAL) 用于集群结构预测
Carlos López-Castro1, Filiberto Ortiz-Chi2, Gabriel Merino1
1Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Mérida 97310, Yucatán, México.
Journal of chemical theory and computation
|May 31, 2024
概括
新的增长模式算法 (GrowPAL) 在大型原子集群中有效地找到最低能量结构. 这种计算方法可以降低在各种集群系统中识别全球最小值的优化成本.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 纳米技术纳米技术
背景情况:
- 在大型原子集群中识别最低能量异构体在计算上具有挑战性.
- 现有的方法往往需要广泛的优化,增加计算成本.
- 了解集群生长途径对于设计新材料至关重要.
研究的目的:
- 引入一种新的算法,即增长模式算法 (GrowPAL),用于在原子集群中有效识别全球最小值.
- 评估GrowPAL在各种集群系统上的有效性,包括伦纳德-斯,萨顿-陈和集群.
- 分析算法的性能并确定潜在的增长途径.
主要方法:
- GrowPAL通过间位式 (I型) 添加机制将原子添加到较小的集群中来产生初始种子.
- 该算法在Lennard-Jones (LJ) 集群中测试了多达80个原子,包括挑战LJ38和LJ69等最小值.
- 用一个解构方案来分析GrowPAL的优势和局限性,并确定用于研究增长的"前"结构.
主要成果:
- 在LJ集群中,GrowPAL成功地确定了具有挑战性的全球最小值,其优化比现有方法要少.
- 对萨顿-星团 (5-80个原子) 的应用揭示了三种新的最低能量形式.
- GrowPAL准确地确定了所有报道的集群 (8-15个原子) 的最小值.
结论:
- GrowPAL提供了一种实用且高效的解决方案,用于识别层次原子系统中的全球最小值.
- 该算法显著降低了与集群结构预测相关的计算成本.
- GrowPAL促进了复杂的集群景观的探索和发现新的稳定结构.
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