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Updated: Jul 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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有效的依赖时间的振动合集群计算与依赖时间的基础集在两种模式的合水平:全和混合TDMVCC[2]

Andreas Buchgraitz Jensen1, Mads Greisen Højlund1, Alberto Zoccante2

  • 1Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, Denmark.

The Journal of chemical physics
|November 27, 2023
PubMed
概括

我们为分子量子动力学开发了一种基于时间依赖变化的振动合集群理论 (TDMVCC) 的高效实现. 这种方法实现了立方缩放,使大分子系统能够进行准确和高效的计算.

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