ArticleThe journal of physical chemistry letters2024
Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost.
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 8 papers.
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Who cites it
8 citing papers in PubMed.
- Advances in the projected forces and momenta decoherence method for attosecond nonadiabatic molecular dynamics.Faraday discussions · 2026Article
- Accounting for Electronic Coherences Induced by Broadband Pulses by Using Pulse-Independent Trajectories.Journal of chemical theory and computation · 2026Article
- An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories Using Electron-Only Dynamics Including Explicit Laser Pulses.Journal of chemical theory and computation · 2025Article
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Generalized Velocity Sampling at a Transition State and Nonadiabatic Dynamics of Four-Membered Heterocyclic Peroxides.The journal of physical chemistry letters · 2025Article
- Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations.Accounts of chemical research · 2025Article
- Coherent Excitation of the CH Stretching Vibrations in CJournal of computational chemistry · 2025Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Over the last decades, theoretical photochemistry has produced multiple techniques to simulate the nonadiabatic dynamics of molecules. Surprisingly, much less effort has been devoted to adequately describing the first step of a photochemical or photophysical process: photoexcitation. Here, we propose a formalism to include the effect of a laser pulse in trajectory-based nonadiabatic dynamics at the level of the initial conditions, with no additional cost. The promoted density approach (PDA) decouples the excitation from the nonadiabatic dynamics by defining a new set of initial conditions, which include an excitation time. PDA with surface hopping leads to nonadiabatic dynamics simulations in excellent agreement with quantum dynamics using an explicit laser pulse and highlights the strong impact of a laser pulse on the resulting photodynamics and the limits of the (sudden) vertical excitation. Combining PDA with trajectory-based nonadiabatic methods is possible for any arbitrary-sized molecules using a code provided in this work.
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