Advancing Nonadiabatic Molecular Dynamics Simulations for Solids: Achieving Supreme Accuracy and Efficiency with Machine Learning

Changwei Zhang, Yang Zhong, Zhi-Guo Tao +7

Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framewo…