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相关概念视频

Cluster Sampling Method01:20

Cluster Sampling Method

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Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...
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相关实验视频

Updated: Jul 13, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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原子集群的结构搜索方法基于分割矩形算法.

Kansei Kanayama1, Atsuto Seko1, Kazuaki Toyoura1

  • 1Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan.

Physical review. E
|October 18, 2023
PubMed
概括
此摘要是机器生成的。

我们开发了一种新的原子集群结构搜索方法,使用Dividing Rectangles (DIRECT) 算法. 这种高效的方法优化了高维空间,优于对复杂材料如和硫集群的随机搜索.

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Substructure Analyzer: A User-Friendly Workflow for Rapid Exploration and Accurate Analysis of Cellular Bodies in Fluorescence Microscopy Images
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Last Updated: Jul 13, 2025

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Spatial Separation of Molecular Conformers and Clusters
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Substructure Analyzer: A User-Friendly Workflow for Rapid Exploration and Accurate Analysis of Cellular Bodies in Fluorescence Microscopy Images
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科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 优化算法 优化算法

背景情况:

  • 探索最佳的原子集群结构对于理解材料特性至关重要.
  • 高维的搜索空间对传统的优化方法构成重大挑战.
  • 分分矩形 (DIRECT) 算法提供了一个确定性的优化方法.

研究的目的:

  • 为原子集群开发一种高效的结构搜索方法.
  • 在高维搜索空间中利用DIRECT算法.
  • 将DIRECT与基于梯度的本地优化相结合,以提高性能.

主要方法:

  • 使用Z矩阵表示来定义超矩形搜索空间.
  • 集成了DIRECT算法与基于梯度的本地优化器.
  • 将该方法应用于莱纳德-斯,和硫原子集群.

主要成果:

  • 与随机搜索相比,拟议的方法显示出更高的效率.
  • 实现了与结构搜索的盆地跳跃相似的效率.
  • 在和硫团中成功探索了复杂的元稳定结构.

结论:

  • 基于DIRECT的方法为优化原子集群结构提供了一个有效的策略.
  • 这种方法在高维和复杂的能源景观中特别有效.
  • 这些发现表明,对于计算材料发现来说,这是一个有希望的替代方案.