Standardizing Initial Conditions Across NAMD Techniques

Develop standardized protocols for preparing initial nuclear conditions and electronic-state assignments so that different nonadiabatic molecular dynamics techniques are initialized equivalently for a given benchmark molecule.

Background

Differences in initial condition sampling (e.g., harmonic Wigner distributions, AIMD with quantum thermostats, sudden vs explicit photoexcitation) can significantly alter outcomes. The paper stresses the need for equivalent initialization across methods to ensure fair benchmarking and comparable results.