测试莱纳德-斯集群的最佳性
1Department of Mathematics Rutgers, The State University of New Jersey, 110 Frelinghuysen Rd., Piscataway, New Jersey 08854, USA.
The Journal of chemical physics
|July 6, 2023
概括
对于集群能源来说,引入了最佳性的新必要条件. 这种简单的测试有助于识别非最佳配置,提高公布的集群能源数据的可靠性.
科学领域:
- 计算物理学的计算物理.
- 化学物理 化学物理
- 材料科学是一种材料科学.
背景情况:
- 确定最佳的集群配置和能量对于理解材料特性至关重要.
- 计算集群能量的现有方法可能是计算密集的,并且可能产生非最佳的结果.
- 牛顿的第三定律 (作用-反应) 支配了聚类中的单体间相互作用.
研究的目的:
- 引入一个简单的,必要的条件来验证计算集群能量的最佳性.
- 为在集群数据库中识别非最佳能量值提供实用测试.
- 为了提高公布数据的可靠性,对集群的最低平均对能量.
主要方法:
- 基于满足牛顿第三定律的对力来制定最佳性的必要条件.
- 将此条件应用于列纳德-斯星团能量 (2 ≤ N ≤ 1610) 的综合数据集.
- 通过测试公开可用的集群数据来经验验证条件的验证.
主要成果:
- 一个简单的,必要的条件的最佳性成功地衍生和应用.
- 该测试确定了447个粒子的莱纳德-斯星团的非最佳能量值.
- 这种条件在计算上是廉价的,可以在优化搜索算法中实现.
结论:
- 建议的必要条件是过非最佳集群能源数据的有用工具.
- 实施此测试可以增加对公布集群能量最佳性的信心.
- 这种方法提供了一种简单的方法来提高该领域科学数据的质量.
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