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Mixed quantum–classical dynamics
Abstract
We present a unified derivation of the mean-field (Ehrenfest) and surface-hopping approaches to mixed quantum–classical dynamics that elucidates the underlying approximations of the methods and their strengths and weaknesses. We then report a quantitative test of alternative mixed quantum–classical methods against accurate quantum mechanical calculations for a simple one-dimensional curve-crossing model. We conclude that, for this model, surface-hopping with the adiabatic representation is decidedly superior to either mean-field or surface-hopping with the diabatic representation.
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Citations
Cited by
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Critical appraisal of the fewest switches algorithm for surface hopping
Granucci, G., & Persico, M. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2715585 · Cited by 721
Ab Initio Nonadiabatic Quantum Molecular Dynamics
Curchod, B. F. E., & Martínez, T. J. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00423 · Cited by 709
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
Zheng, Q., Chu, W., Zhao, C., Zhang, L., Guo, H., Wang, Y., Jiang, X., & Zhao, J. (2019) · WIREs Computational Molecular Science · doi:10.1002/wcms.1411 · Cited by 452
Metadata
- Authors
- Tully, J. C.
- Venue
- Faraday Discussions
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1998
- Volume
- 110
- Pages
- 407-419
- ISSN
- 1359-6640 (ISSN-L)
- 1364-5498
- OpenAlex
- W2025504048
- Cited by
- 626
- References
- 0
- FWCI
- 7.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tully, J. C. (1998). Mixed quantum–classical dynamics. Faraday Discussions. https://doi.org/10.1039/a801824c
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