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Updated: Jul 29, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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使用没有波函数的潜在能量表面信息计算的非adiabatic导数合:ab initio和机器学习实现

Wen-Kai Chen1,2, Sheng-Rui Wang2, Xiang-Yang Liu3

  • 1Hebei Key Laboratory of Inorganic Nano-Materials, College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050024, China.

Molecules (Basel, Switzerland)
|May 27, 2023
PubMed
概括

一个近似的算法使用潜在能量表面 (PES) 计算非adiabatic合矩阵元素 (NACMEs). 这种方法与机器学习相结合,为多原子系统提供了准确和高效的NACME计算.

关键词:
兴奋的状态 兴奋的状态机器学习是机器学习.非adiabatic合器的配合方式

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