1. A simple one-electron expression for electron rotational factors.
- Author
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Qiu, Tian, Bhati, Mansi, Tao, Zhen, Bian, Xuezhi, Rawlinson, Jonathan, Littlejohn, Robert G., and Subotnik, Joseph E.
- Subjects
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ELECTRONS , *ALGORITHMS , *WISHES , *MATRICES (Mathematics) - Abstract
Within the context of fewest-switch surface hopping (FSSH) dynamics, one often wishes to remove the angular component of the derivative coupling between states J and K . In a previous set of papers, Shu et al. [J. Phys. Chem. Lett. 11, 1135–1140 (2020)] posited one approach for such a removal based on direct projection, while we isolated a second approach by constructing and differentiating a rotationally invariant basis. Unfortunately, neither approach was able to demonstrate a one-electron operator O ̂ whose matrix element J O ̂ K was the angular component of the derivative coupling. Here, we show that a one-electron operator can, in fact, be constructed efficiently in a semi-local fashion. The present results yield physical insight into designing new surface hopping algorithms and are of immediate use for FSSH calculations. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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