Efficient quantum simulation of non-adiabatic molecular dynamics with precise electronic structure
Tianyi Li, Yumeng Zeng, Qi-Ming Ding, Zixuan Huo, Xiaosi Xu, Jiajun Ren, Diandong Tang, Xiaoxia Cai, Yuan Xiao · Digital Discovery · 2026
We introduce an quantum-computing adapted surface hopping framework, ensuring numerical stability and parallelizability. Combined with sub-microhartree-accurate electronic structure, it enables practical NAMD quantum simulations on diverse systems.