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Including quantum decoherence in surface hopping
Abstract
In this paper we set up a method called overlap decoherence correction (ODC) to take into account the quantum decoherence effect in a surface hopping framework. While keeping the standard surface hopping approach based on independent trajectories, our method allows to account for quantum decoherence by evaluating the overlap between frozen Gaussian wavepackets, the time evolution of which is obtained in an approximate way. The ODC scheme mainly depends on the parameter σ, which is the Gaussian width of the wavepackets. The performance of the ODC method is tested versus full quantum calculations on three model systems, and by comparison with full multiple spawning (FMS) results for the S1→S0 decay in the azobenzene molecule.
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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
Akimov, A. V., & Prezhdo, O. V. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct400934c · Cited by 608
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
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
Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics
Mandal, A., Taylor, M. A. D., Weight, B. M., Koessler, E. R., Li, X., & Huo, P. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00855 · Cited by 270
Metadata
- Authors
- Granucci, G., Persico, M., & Zoccante, A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2010-10-06
- Volume
- 133
- Issue
- 13
- Pages
- 134111-134111
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2058565544
- Cited by
- 463
- References
- 0
- FWCI
- 5.52
- Type
- journal article
- Language
- en
- Open access
- closed
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