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Optimal Algorithms and Protocols for Surface Hopping

Establish conceptually sound and optimal algorithms for surface-hopping methods, specifying theoretically justified protocols for velocity rescaling and the handling of frustrated hops, and resolving the treatment of trivial crossings.

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Background

Surface hopping, particularly Fewest Switches Surface Hopping, is widely used but exhibits methodological ambiguities that impact reliability and reproducibility. The paper highlights unresolved issues in velocity adjustment, frustrated hops, and trivial crossing treatment, and notes ongoing efforts to refine these protocols.

References

While surface-hopping methods are a popular choice in applications, there remain many open questions in terms of conceptual grounds and formulation of an optimal algorithm, particularly, pertaining to how velocity rescaling and frustrated hop protocols are implemented, or concerning the treatment of trivial crossings.

— Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics (2502.14569 - Cigrang et al., 20 Feb 2025) in Section 2.2 (Computational methods for NAMD)