Reference Standard for NAMD Benchmarks

Determine whether nonadiabatic molecular dynamics benchmarks should use experimental measurements or numerically accurate theoretical simulations as the reference standard for evaluating method performance.

Background

The paper aims to establish community-driven benchmarks for nonadiabatic molecular dynamics (NAMD). A foundational issue is what constitutes the authoritative reference against which methods are assessed, given the complexities and uncertainties associated with experimental data and the feasibility of near-exact theoretical solutions. The authors later discuss using theoretical best estimates while cautioning about direct experiment-theory comparisons unless identical observables are computed.