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Nonadiabatic dynamics with trajectory surface hopping method
Abstract
The trajectory surface hopping (TSH) method is a general methodology for dynamics propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of a wave packet through a potential‐energy branching region can be approximated by an ensemble of independent semiclassical trajectories stochastically distributed among the branched surfaces. As it was proposed about 40 years ago, the TSH methodology has become one of the main tools for nonadiabatic dynamics propagation in molecular physics and chemistry. One reason for this success lies on its intuitive conceptual background allied to its high computational efficiency when compared to full quantum mechanical propagation. In this work, the TSH method is reviewed and applications from different fields are surveyed. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 620–633 DOI: 10.1002/wcms.64 This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
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Cited by
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Bauer, B., Bravyi, S., Motta, M., & Chan, G. K.-L. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00829 · Cited by 848
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
Self-citationMachine learning molecular dynamics for the simulation of infrared spectra
Gastegger, M., Behler, J., & Marquetand, P. (2017) · Chemical Science · doi:10.1039/c7sc02267k · Cited by 556
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
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
Subotnik, J. E., Jain, A., Landry, B., Petit, A., Ouyang, W., & Bellonzi, N. (2016) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-040215-112245 · Cited by 438
Metadata
- Authors
- Barbatti, M.
- Venue
- WIREs Computational Molecular Science
- Publisher
- Wiley
- Published
- 2011-05-06
- Volume
- 1
- Issue
- 4
- Pages
- 620-633
- ISSN
- 1759-0876 (ISSN-L)
- 1759-0884
- OpenAlex
- W2078294955
- Cited by
- 499
- References
- 0
- FWCI
- 10.43
- Type
- journal article
- Language
- en
- Open access
- closed
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