- Award ID(s):
- 1806046
- PAR ID:
- 10345760
- Date Published:
- Journal Name:
- Physical Review Letters
- Volume:
- 128
- Issue:
- 17
- ISSN:
- 0031-9007
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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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 operatorÔ whose matrix element JÔK 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.