Prioritized Observables for Assessing NAMD Reliability

Identify which physical observables should be prioritized when establishing the reliability of nonadiabatic molecular dynamics methods applied to molecular photophysics and photochemistry.

Background

Because NAMD outputs are time-dependent and representation-sensitive, choosing comparable, informative observables is essential for fair benchmarking. The paper later proposes focusing on experimentally measurable observables (e.g., transient absorption, photoelectron spectra) and representation-independent quantities to mitigate differences across methods.