The DOI matches its Crossref record; 34 of the 34 references it cites were found in a registry or an index.
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
Abstract
We present a semiclassical surface-hopping method which is able to treat arbitrary couplings in molecular systems including all degrees of freedom. A reformulation of the standard surface-hopping scheme in terms of a unitary transformation matrix allows for the description of interactions like spin-orbit coupling or transitions induced by laser fields. The accuracy of our method is demonstrated in two systems. The first one, consisting of two model electronic states, validates the semiclassical approach in the presence of an electric field. In the second one, the dynamics in the IBr molecule in the presence of spin-orbit coupling after laser excitation is investigated. Due to an avoided crossing that originates from spin-orbit coupling, IBr dissociates into two channels: I + Br((2)P3/2) and I + Br*((2)P1/2). In both systems, the obtained results are in very good agreement with those calculated from exact quantum dynamical simulations.
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Cites
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Self-citationRecent 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
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Metadata
- Authors
- Richter, M., Marquetand, P., González-Vázquez, J., Sola, I., & González, L.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-03-29
- Volume
- 7
- Issue
- 5
- Pages
- 1253-1258
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2332668224
- Cited by
- 521
- References
- 34
- FWCI
- 7.47
- Type
- journal article
- Language
- en
- Open access
- closed
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- Richter, M., Marquetand, P., González-Vázquez, J., Sola, I., & González, L. (2011). SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct1007394
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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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