XMCQDPT2-Fidelity Transfer-Learning Potentials and a Wavepacket Oscillation Model with Power-Law Decay for Ultrafast Photodynamics

Ivan V. Dudakov, Pavel M. Radzikovitsky, Dmitry S. Popov +5

A central pursuit in theoretical chemistry is the accurate simulation of photochemical reactions, which are governed by nonadiabatic transitions through conical intersections. Mach…