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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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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Hybridization of Atomic Orbitals II03:35

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sp3d and sp3d 2 Hybridization
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¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons01:03

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

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Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...
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Atomic Orbitals02:44

Atomic Orbitals

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Updated: Jul 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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原子集群全球优化禁忌搜索方法与盆地跳跃算法的比较

Nicholas B Smith1,2, Tim Jowett3, Diana Yu2,4

  • 1Department of Chemistry, University of Otago, P.O. Box 56, Dunedin 9054, New Zealand.

Journal of chemical information and modeling
|September 4, 2023
PubMed
概括

盆地跳跃算法 (BHA) 增强了禁忌搜索,以改善原子集群能量表面探索. 对于多道系统来说,拒绝迁移到最近访问的地区被证明更有效.

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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
  • 化学物理 化学物理

背景情况:

  • 探索原子团潜在能量表面对于理解材料特性至关重要.
  • 盆地跳跃算法 (BHA) 是这种探索的一个常见方法.
  • 在多道系统中,标准BHA可能是低效的,搜索可能会重新查看配置.

研究的目的:

  • 增强盆地跳跃算法 (BHA) 以更有效地探索原子集群潜在能量表面.
  • 调查纳入禁忌搜索方法的影响,以防止重新访问配置.
  • 为了比较两个不同的禁忌搜索模式在各种潜在能量表面的性能.

主要方法:

  • 将禁忌搜索纳入盆间跳转算法 (BHA).
  • 实施和测试两种禁忌搜索模式:重置到随机坐标或拒绝进入禁忌区域的移动.
  • 对Lennard-Jones潜在集群 (LJ38) 的评估,以及对Au55集群的一种半经验性紧密结合潜力.

主要成果:

  • 与重置模式相比,拒绝进入禁忌区域的模式显示了LJ38和Au55集群的性能改善.
  • 这种拒绝模式提高了BHA在探索多道系统中的效率.
  • 两种禁忌搜索模式都对拥有两个以上道的系统显示出有限的改进.

结论:

  • 整合禁忌搜索,特别是拒绝模式,为某些多道系统提供了一种可行的策略,以提高盆地跳转算法的效率.
  • 需要进一步的算法开发,以应对高度复杂的多道能源环境中的挑战.
  • 这些发现为优化原子集群结构预测的计算方法提供了洞察力.