ArticleJournal of chemical theory and computation2024
Ultrafast Photoinduced Dynamics in 1,3-Cyclohexadiene: A Comparison of Trajectory Surface Hopping Schemes†.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- The Newton-X platform for mixed quantum-classical dynamics.Physical chemistry chemical physics : PCCP · 2026Article
- Generalized Velocity Sampling at a Transition State and Nonadiabatic Dynamics of Four-Membered Heterocyclic Peroxides.The journal of physical chemistry letters · 2025Article
- Sub-20-fs UV-XUV beamline for ultrafast molecular spectroscopy.Scientific reports · 2024Article
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3 authors.
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Abstract
Photoinduced nonadiabatic processes play a crucial role in a wide range of disciplines, from fundamental steps in biology to modern applications in advanced materials science. A theoretical understanding of these processes is highly desirable, and trajectory surface hopping (TSH) has proven to be a well-suited framework for a wide range of systems. In this work, we present a comprehensive comparison between two TSH algorithms, the conventional Tully's fewest switches surface hopping (FSSH) scheme and the Landau-Zener surface hopping (LZSH), to study the photoinduced ring-opening of 1,3-cyclohexadiene (CHD) to 1,3,5-hexatriene at the spin-flip time-dependent density functional theory (SF-TDDFT) level of theory. Additionally, we compare our results with a literature study at the extended multistate complete active space second-order perturbation theory method (XMS-CASPT2) level of theory. Our results show that the average population and lifetimes estimated with LZSH using SF-TDDFT are closer to the literature (using multireference methods) than those estimated with FSSH using SF-TDDFT. The latter speaks in favor of applying LZSH in combination with the SF-TDDFT method to study larger and more complex systems such as molecular photoswitches where the CHD molecule acts as a backbone. In addition, we present an implementation of Tully's FSSH algorithm as an extension to the PySurf software package.
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