A Simple One-Electron Expression for Electron Rotational Factors
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arXiv
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| Auteurs principaux: | , , , , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866913208798806016 |
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| author | Qiu, Tian Bhati, Mansi Tao, Zhen Bian, Xuezhi Rawlinson, Jonathan Littlejohn, Robert G. Subotnik, Joseph E. |
| author_facet | Qiu, Tian Bhati, Mansi Tao, Zhen Bian, Xuezhi Rawlinson, Jonathan Littlejohn, Robert G. Subotnik, Joseph E. |
| contents | Within the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states $\left|J\right>$ and $\left|K\right>$. In a set of previous papers, Truhlar {\em et al.} posited one approach for such a removal based on direct projection, while we isolated a second approach by constructing and differentiating rotationally invariant basis. Unfortunately, neither approach was able to demonstrate a {\em one-electron operator} $\hat{O}$ whose matrix element $\left<J|\hat{O}|K\right>$ 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 be of immediate use for FSSH calculations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_13778 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A Simple One-Electron Expression for Electron Rotational Factors Qiu, Tian Bhati, Mansi Tao, Zhen Bian, Xuezhi Rawlinson, Jonathan Littlejohn, Robert G. Subotnik, Joseph E. Computational Physics Within the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states $\left|J\right>$ and $\left|K\right>$. In a set of previous papers, Truhlar {\em et al.} posited one approach for such a removal based on direct projection, while we isolated a second approach by constructing and differentiating rotationally invariant basis. Unfortunately, neither approach was able to demonstrate a {\em one-electron operator} $\hat{O}$ whose matrix element $\left<J|\hat{O}|K\right>$ 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 be of immediate use for FSSH calculations. |
| title | A Simple One-Electron Expression for Electron Rotational Factors |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2401.13778 |