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Comparability Across Wavefunction- and Trajectory-Based NAMD Methods

Develop a fair comparison framework that enables systematic benchmarking between wavefunction-based quantum dynamics methods and trajectory-based mixed quantum–classical methods for the same molecular systems.

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Background

NAMD encompasses fundamentally different theoretical paradigms, from fully quantal wavefunction solvers (e.g., MCTDH, AIMS) to trajectory-based approaches (e.g., surface hopping, Ehrenfest). Establishing a fair comparison requires controlling for differences in initial conditions, electronic-state representation, and accessible observables.

References

Even with such a limited focus, numerous open questions still arose during the discussions in the workshop. How can NAMD methods based on fundamentally different theoretical frameworks be compared, such as those based on wavefunctions and those based on trajectories?

— Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics (2502.14569 - Cigrang et al., 20 Feb 2025) in Introduction (Section 1), paragraph introducing the bullet list of questions