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Semiclassical initial value representation for electronically nonadiabatic molecular dynamics
Abstract
The semiclassical initial value representation (SC-IVR), which has recently seen a great deal of interest for treating nuclear dynamics on a single potential energy surface, is generalized to be able to describe electronically nonadiabatic (i.e., multisurface) processes. The essential idea is a quantization of the classical electron-nuclear Hamiltonian of Meyer and Miller [J. Chem. Phys. 70, 3214 (1979)] within the SC-IVR methodology. Application of the approach to a series of test problems suggested by Tully shows it to provide a good description of electronically nonadiabatic dynamics for a variety of situations.
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Citations
Cites
Non-adiabatic crossing of energy levels
Zener, C. (1932) · Proceedings of the Royal Society of London Series A Containing Papers of a Mathematical and Physical Character · doi:10.1098/rspa.1932.0165 · Cited by 4,572
Cited by
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
Shuai, Z., & Peng, Q. (2014) · Physics Reports · doi:10.1016/j.physrep.2013.12.002 · Cited by 477
Wang, H., Sun, X., & Miller, W. H. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476447 · Cited by 428
Self-citationImplementation of surface hopping molecular dynamics using semiempirical methods
Fabiano, E., Keal, T. W., & Thiel, W. (2008) · Chemical Physics · doi:10.1016/j.chemphys.2008.01.044 · Cited by 256
Huo, P., & Coker, D. F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3498901 · Cited by 134
Metadata
- Authors
- Sun, X., & Miller, W. H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1997-04-15
- Volume
- 106
- Issue
- 15
- Pages
- 6346-6353
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2088623064
- Cited by
- 271
- References
- 1
- FWCI
- 13.29
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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