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A simple one-electron expression for electron rotational factors.
- Source :
- Journal of Chemical Physics; 3/28/2024, Vol. 160 Issue 12, p1-11, 11p
- Publication Year :
- 2024
-
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]
- Subjects :
- ELECTRONS
ALGORITHMS
WISHES
MATRICES (Mathematics)
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 160
- Issue :
- 12
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 176343071
- Full Text :
- https://doi.org/10.1063/5.0192083