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Updated: Jun 5, 2025

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在长时间尺度上评估非adiabatic动力学方法.

Saikat Mukherjee1,2, Yorick Lassmann3, Rafael S Mattos2

  • 1Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, Toruń 87100, Poland.

Journal of chemical theory and computation
|December 16, 2024
PubMed
概括

非adiabatic动力学模拟揭示了兴奋状态机制. 基于轨迹的方法,如FSSH和AIMS,尽管计算成本很高,但对长时间的光化学过程模拟有希望.

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