在表面跳跃模拟中,节能动量跳跃的第一原理导出
Dorothy Miaoyu Huang1, Austin T Green1, Craig C Martens1
1University of California, Irvine, California 92697-2025, USA.
最少开关的表面跳跃 (FSSH) 方法
科学领域:
- 计算化学计算化学
- 量子动力学 量子动力学是什么?
背景情况:
- 最少开关表面跳跃 (FSSH) 广泛用于电子转换的分子动力学.
- 目前缺乏FSSH的严格的正式衍生.
研究的目的:
- 从第一原则中推导出 FSSH 算法.
- 为量子力学中的表面跳跃方法提供严格的基础.
主要方法:
- 从量子轨迹表面跳跃 (QTSH) 来导出FSSH中的节能动量跳跃.
- 分析局部的非adiabatic过渡.
- 来自QTSH的量子力用于一般过程的应用.
主要成果:
- 在特定条件下,FSSH算法是从第一原理衍生出来的.
- QTSH 方法提供了精确的非相应动力学与严格的节能.
- 避免了FSSH固有的人工动量重新调整.
结论:
- 量子轨迹表面跳跃为表面跳跃模拟提供了一个严格的框架.
- QTSH方法确保了整体层面的节能.
- 为传统的FSSH提供了一个更有物理基础的替代方案.
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