Consistency Across Electronic-State Representations and Electronic-Structure Choices

Establish procedures to consistently handle differences between diabatic and adiabatic electronic-state representations and to manage the influence of electronic-structure method selection when benchmarking nonadiabatic molecular dynamics simulations.

Background

Benchmarking NAMD requires reconciling the use of diabatic representations often favored in quantum dynamics and adiabatic representations commonly used in trajectory-based methods, alongside ensuring consistent electronic-structure inputs across codes and levels of theory. The paper emphasizes using accessible, robust electronic-structure methods and, when possible, common software to ensure one-to-one comparisons.

References

Even with such a limited focus, numerous open questions still arose during the discussions in the workshop. How can different electronic-state representations and the intricacies of electronic-structure methods be handled?

— 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