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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Publication Details

Journal
The Journal of Physical Chemistry A
Published
2024-10-22
DOI
https://doi.org/10.1021/acs.jpca.4c02013
Citations
2
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
Field-Weighted Citation Impact
0.68

Funders

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article

Extracting the Geometric Phase from the Ensemble of Trajectories

Huan Yang, Yujun Zheng
2 citations
The Journal of Physical Chemistry A
Spectroscopy and Quantum Chemical Studies
0.68
article

Extracting the Geometric Phase from the Ensemble of Trajectories

Huan Yang, Yujun Zheng
article en
2 citations

Abstract

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.

The Journal of Physical Chemistry AVol. 128(43)
Shandong University (CN)
National Natural Science Foundation of China
Openalex Percentile: Top 30%
Spectroscopy and Quantum Chemical Studies
0.68
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