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Updated: Jan 8, 2026

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分子塔利模型的非adiabatic动力学与混合参考旋转翻转时间依赖密度函数理论

Haiyi Huang1, Juanjuan Zhang2, Deping Hu1

  • 1Department of Chemistry, Faculty of Arts and Sciences, Center for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China.

The journal of physical chemistry letters
|December 12, 2025
PubMed
概括

这项研究建议混合参考旋转翻转时间依赖密度函数理论 (MRSF-TDDFT) 用于非adiabatic分子动力学 (NAMD) 模拟. 对于复杂的系统,MRSF-TDDFT方法,特别是DTCAM-VAEE功能,提供了准确性和计算成本的良好平衡.

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