Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
Understanding how molecules behave and interact when exposed to light is crucial for studying solar energy, photosynthesis and catalysis. Nonadiabatic molecular dynamics provides a framework for studying these complex processes, where the interplay between electronic and nuclear motion is essential. However, the computational and theoretical study of these photochemical processes are challenging due to the computational cost of the underlying calculations. In this work, we develop a new technique to quickly and accurately predict the behaviour of many-body wavefunctions, which are mathematical descriptions of electrons in molecules, and apply it to study the nuclear dynamics of photoexcited hydrogen chains. This method is much faster than traditional methods, paving the way to study the behaviour of larger and more complex molecules.
Authors: Kemal Atalar, Yannic Rath, Rachel Crespo-Otero and George H. Booth