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.
Cite
@article{arxiv.1707.02139,
title = {A quantum dynamics method for excited electrons in molecular aggregate system using a group diabatic Fock matrix},
author = {Takehiro Yonehara and Takahito Nakajima},
journal= {arXiv preprint arXiv:1707.02139},
year = {2017}
}