ArticleJournal of chemical theory and computation2025
Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- 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
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4 authors.
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Abstract
Surface hopping is a widely used method for simulating nonadiabatic dynamics, in which nuclear motion follows classical trajectories and electronic transitions occur stochastically. To ensure energy conservation during these transitions, atomic velocities must be adjusted. Traditional velocity rescaling methods either apply a uniform adjustment to atomic velocities, which can lead to size-consistency issues, or rely on nonadiabatic coupling vectors, which are computationally expensive and may not always be available. Here, we introduce two novel velocity rescaling methods that incorporate atomic contributions to electronic transitions, derived from the one-electron transition density matrix or the density difference between states for a given transition. The first method,
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