ArticleThe journal of physical chemistry letters2024
Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- Advances in the projected forces and momenta decoherence method for attosecond nonadiabatic molecular dynamics.Faraday discussions · 2026Article
- A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes.The journal of physical chemistry. A · 2026Article
- Accounting for Electronic Coherences Induced by Broadband Pulses by Using Pulse-Independent Trajectories.Journal of chemical theory and computation · 2026Article
- Simulating Electronic Coherences Induced by Conical Intersections Using MASH: Application to Attosecond X-ray Spectroscopy.The journal of physical chemistry letters · 2025Article
- Generalized Velocity Sampling at a Transition State and Nonadiabatic Dynamics of Four-Membered Heterocyclic Peroxides.The journal of physical chemistry letters · 2025Article
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2 authors.
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Abstract
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat electronic coherence. However, the most popular and practical nonadiabatic molecular dynamics techniques, Tully's fewest-switches surface hopping and Ehrenfest mean-field dynamics, are unable to describe the dynamics proceeding from an initial electronic coherence. While such issues are not encountered with the analogous coupled-trajectory algorithms or numerically exact quantum dynamics methods, applying such techniques necessarily comes with a higher computational cost. Here we show that a correct description of initial electronic coherence can indeed be achieved using independent-trajectory methods derived from the semiclassical mapping formalism. The key is the introduction of an initial sampling over the electronic phase space and a means of incorporating phase interference between trajectories, both of which are naturally achieved when working within the semiclassical mapping framework.
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