Title: A quantum dynamics method for excited electrons in molecular aggregate system using a group diabatic Fock matrix,
Abstract: We introduce a practical calculation scheme for the description of excited
electron dynamics in molecular aggregated systems within a locally group
diabatic Fock representation. This scheme makes it easy to analyze the
interacting time-dependent excitations of local sites in complex systems. In
addition, light-electron couplings are considered. The present scheme is
intended for investigations on the migration dynamics of excited electrons in
light-energy conversion systems. The scheme was applied to two systems: a
naphthalene(NPTL)-tetracyanoethylene(TCNE) dimer and a 20-mer circle of
ethylene molecules. Through local group analyses of the dynamical electrons, we
obtained an intuitive understanding of the electron transfers between the
monomers.