GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics - Myers, Christopher A.; Miyazaki, Ken; Trepl, Thomas; Isborn, Christine M.; Ananth, Nandini (The Journal of chemical physics, 2024)
Keywords: Acetonitrile; Charge materials; Charge transfer; Dynamics; Electron states; Electronic structure; Molecular structure; Python; Workflow