ArticleThe journal of physical chemistry letters2024
Simulating Attochemistry: Which Dynamics Method to Use?
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 9 papers.
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Who cites it
9 citing papers in PubMed.
- Advances in the projected forces and momenta decoherence method for attosecond nonadiabatic molecular dynamics.Faraday discussions · 2026Article
- Imaging quantum chemistry in action with quantum attomicroscopy.Communications chemistry · 2026Review
- 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
- Coherent Excitation of the CH Stretching Vibrations in CJournal of computational chemistry · 2025Article
- Real-Time CASSCF (Ehrenfest) Modeling of Electron Dynamics in Organic Semiconductors. Dynamics Reaction Paths Driven by Quantum Coherences. Application to a Radical Organic Semiconductor.The journal of physical chemistry. A · 2024Article
- Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations.The journal of physical chemistry letters · 2024Article
- Controlling Electronic Coherences and the Curvature Induced by the Derivative Coupling at a Conical Intersection: A Quantum Ehrenfest (QuEh) Protocol for Reaction Path Following Application to "Channel 3" Benzene Photochemistry.The journal of physical chemistry. A · 2024Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses to control the formation of photoproducts. Such molecular processes can, in principle, be simulated with various nonadiabatic dynamics methods, yet the impact of the approximations underlying the methods is rarely assessed. The performances of widely used mixed quantum-classical approaches, Tully surface hopping, and classical Ehrenfest methods are evaluated against the high-accuracy DD-vMCG quantum dynamics. This comparison is conducted for the valence ionization of fluorobenzene. Analyzing the nuclear motion induced in the branching space of the nearby conical intersection, the results show that the mixed quantum-classical methods reproduce quantitatively the average motion of a quantum wavepacket when initiated on a single electronic state. However, they fail to properly capture the nuclear motion induced by an electronic wavepacket along the derivative coupling, the latter originating from the quantum electronic coherence property, key to attochemistry.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.