Tools for studying Dynamics of Electrons in Molecules
DynEMol (Dynamics of Electrons in Molecules) is an atomistic simulation tool capable of describing the nonadiabatic excited state MD of molecules adsorbed on extended solid surfaces as well as charge transfer processes. It is a mixed self-consistent quantum-classical Ehrenfest method for nonadiabatic MD simulations. The quantum mechanical part is described by the extended Hückel formalism whereas the nuclei are treated by molecular mechanics; the coupling between quantum-classical degrees of freedom is achieved by nonadiabatic generalized Hellmann-Feynman forces that conserve the total (quantum-classical) energy.
This document describes the formalism and demonstrates some of the capabilities of the method by describing photoexcited interfacial electron transfer and the photoisomerization dynamics of molecules in gas phase.
One of the goals of this research is to apply the present method in the study of photochemical switches and active photosensitizers.
DynEMol Code: