从轨迹集合中提取几何相位

IF 4.6 Q2 MATERIALS SCIENCE, BIOMATERIALS
ACS Applied Bio Materials Pub Date : 2024-10-31 Epub Date: 2024-10-22 DOI:10.1021/acs.jpca.4c02013
Huan Yang, Yujun Zheng
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引用次数: 0

摘要

传统上,为研究反应动力学中几何相位的影响而设计的方法(如在核哈密顿中加入矢量势)必须在绝热表示中明确处理几何相位相关项。相比之下,绝热表示法提供了另一种方法,可以隐式地解决几何相位和非绝热问题。在本研究中,我们提出了一种利用绝热表示法从相互依存的轨迹集合中直接提取几何相位信息的方法。这种方法为定量研究动力学中的几何相位效应提供了直接手段,并有可能产生适合实验测量的观测值。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Extracting the Geometric Phase from the Ensemble of Trajectories.

Traditionally, methods designed to investigate the effects of the geometric phase in reaction dynamics, such as including a vector potential in the nuclear Hamiltonian, necessitate the explicit manipulation of geometric phase-related terms in the adiabatic representation. In contrast, the diabatic representation provides an alternative approach that implicitly addresses the geometric phase and nonadiabatic issues. In this study, we present a method to directly extract the phase information on the geometric phase from the ensemble of interdependent trajectories utilizing the diabatic representation. This approach presents a direct means of quantitatively examining the geometric phase effects in dynamics and has the potential to yield observables suitable for experimental measurement.

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来源期刊
ACS Applied Bio Materials
ACS Applied Bio Materials Chemistry-Chemistry (all)
CiteScore
9.40
自引率
2.10%
发文量
464
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