多配置的表面跳跃:一种依赖时间的变化方法,具有动量跳跃轨迹
Guijie Li1, Zhecun Shi1, Lei Huang1
1Zhejiang Key Laboratory of Excited-State Energy Conversion and Energy Storage, Department of Chemistry, Zhejiang University, Hangzhou 310058, China.
Journal of chemical theory and computation
|August 31, 2024
概括
一种新的多配置表面跳跃 (MCSH) 方法通过处理表面跳跃期间的动量跳跃来准确模拟非adiabatic动态. 这种方法提高了使用较少轨迹基础的表面跳跃模拟的性能.
科学领域:
- 量子动力学模拟的量子动力学模拟
- 计算化学和物理计算化学和物理
- 非adiabatic过程中的过程.
背景情况:
- 埃伦费斯特平均场动力学和轨迹表面跳跃是非adiabatic动力学的标准方法.
- 多配置Ehrenfest (MCE) 方法通过使用时间依赖变化原理 (TDVP) 扩展了传统的Ehrenfest动态.
- 将TDVP应用于表面跳跃是具有挑战性的,因为在表面跳跃时的动量跳跃.
研究的目的:
- 开发一种新的多配置表面跳跃 (MCSH) 方法,以克服模拟非adiabatic动态的局限性.
- 通过解决动量不连续性,使TDVP能够准确地应用于表面跳跃轨迹.
- 为了提高表面跳跃模拟的整体性能和准确性.
主要方法:
- 提出了一种多配置的表面跳跃 (MCSH) 方法.
- 通过线性插值跨地表跳跃实现连续的动量.
- 构建的TDVP基础功能以后处理方式使用插入轨迹.
主要成果:
- 在对代表性自旋玻色子模型的模拟中,MCSH表现出高精度.
- 该方法只用几百个轨迹基实现了显著的改进.
- 在各种表面跳跃场景中,MCSH均地提高了性能.
结论:
- MCSH为非adiabatic动态模拟提供了准确和高效的方法.
- 该方法成功地处理了动量跳跃,这是基于TDVP的表面跳跃的一个关键挑战.
- MCSH是多功能性的,可以与各种混合量子-经典方法相结合,用于一般的非adiabatic动态.
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