DOI: 10.1063/1.1386811. New implementation of the trajectory surface hopping method with use of the Zhu

New implementation of the trajectory surface hopping method with use of the Zhu–Nakamura theory

10.1063/1.1386811

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A new implementation of the trajectory surface hopping (TSH) method is proposed to treat multidimensional nonadiabatic dynamics by incorporating the analytical Zhu–Nakamura semiclassical theory of nonadiabatic transition. The problem of classically forbidden hops in the TSH method can now be solved and dealt with just as easily as the classically allowed hops by introducing nonvertical hopping techniques. This is made possible, because the theory can treat both classically allowed and forbidden hops accurately in a unified way. The Zhu–Nakamura theory also enables us to predetermine important regions of potential energy surface before carrying out any dynamics calculations, and thus to save a lot of computational efforts. The charge transfer processes in the collinear H3+ system are studied numerically to test the new TSH method. Comparing the new and old versions of TSH with exact quantum calculations, the new method shows much better agreement with the exact calculations. It also works well when all trasitions are classically forbidden and the old method fails completely.

Bibliography

Zhu, C., Nobusada, K., & Nakamura, H. (2001). New implementation of the trajectory surface hopping method with use of the ZhuâNakamura theory. The Journal of Chemical Physics, 115(7), 3031â3044.

Authors 3

Chaoyuan Zhu (first)
Katsuyuki Nobusada (additional)
Hiroki Nakamura (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:44 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 10:48 a.m.)
Indexed	3 days, 7 hours ago (Aug. 27, 2025, 11:55 a.m.)
Issued	24 years ago (Aug. 15, 2001)
Published	24 years ago (Aug. 15, 2001)
Published Print	24 years ago (Aug. 15, 2001)

Funders 0

None

BibTeX

@article{Zhu_2001, title={New implementation of the trajectory surface hopping method with use of the Zhu–Nakamura theory}, volume={115}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1386811}, DOI={10.1063/1.1386811}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zhu, Chaoyuan and Nobusada, Katsuyuki and Nakamura, Hiroki}, year={2001}, month=aug, pages={3031–3044} }

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