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Updated: Jun 30, 2025

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通过引入辅助波包到轨道分支的轨迹,具有可靠的波函数的表面跳跃.

Xin Guo1, Guijie Li1, Zhecun Shi1

  • 1Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University, Hangzhou 310058, China.

The journal of physical chemistry letters
|March 18, 2024
PubMed
概括

新的辅助分支校正表面跳跃 (A-BCSH) 方法解决了非adiabatic动态模拟中的过度连贯问题. 它准确地捕捉了非连贯性,并使用波函数提供了可靠的密度矩阵计算.

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