The DOI matches its Crossref record; 24 of the 24 references it cites were found in a registry or an index.
Mean-field molecular dynamics with surface hopping
Abstract
Molecular dynamics simulations of many degree of freedom systems are often comprised of classical evolutions on quantum adiabatic energy surfaces with intermittent instantaneous hops from one surface to another. However, since quantum transitions are inherently nonadiabatic processes, the adiabatic approximation underlying the classical equations of motion does not hold in the regions where quantum transitions take place, and the restriction to classical trajectories for adiabatic quantum states is an approximation. Alternatives which employ classical paths that account more fully for nonadiabaticity can be computationally expensive and algorithmically complicated. Here, we propose a new method, which combines the surface hopping idea with the mean-field approximation for classical paths. Applied to three test systems, the method is shown to outperform the methods based on an adiabatic force without significant extra effort. This makes it an appealing alternative for modeling complex quantum–classical processes.
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Citations
Cites
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McLachlan, A. D. (1964) · Molecular Physics · doi:10.1080/00268976400100041 · Cited by 616
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Self-citation
Cited by
Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2
Duncan, W. R., & Prezhdo, O. V. (2007) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.58.052306.144054 · Cited by 580
Self-citationUnderstanding 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
Ben-Nun, M., & Martı́nez, T. J. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476142 · Cited by 399
Chen, X., & Batista, V. S. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2356477 · Cited by 73
Metadata
- Authors
- Prezhdo, O. V., & Rossky, P. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-07-15
- Volume
- 107
- Issue
- 3
- Pages
- 825-834
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2031305412
- Cited by
- 320
- References
- 24
- FWCI
- 7.27
- Type
- journal article
- Language
- en
- Open access
- closed
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