title: Long-Range Embedding of Molecular Ions and Excitations in a Polarizable Molecular Environment.
abstract: We present a method for evaluating electrostatic and polarization energies of a localized charge, charge transfer state, or exciton embedded in a neutral molecular environment. The approach extends the Ewald summation technique to polarization effects, rigorously accounts for the long-range nature of the charge-quadrupole interactions, and addresses aperiodic embedding of the charged molecular cluster and its polarization cloud in a periodic environment. We illustrate the method by evaluating the density of states and ionization energies in thin films and heterostructures of organic semiconductors. By accounting for long-range mesoscale fields, we obtain the ionization energies in both crystalline and mesoscopically amorphous systems with high accuracy.
authors.affiliation: Max Planck Institute for Polymer Research , Ackermannweg 10, 55128 Mainz, Germany.|Heidelberg Graduate School of Fundamental Physics , INF 226, 69120 Heidelberg, Germany.
authors.forename: Carl
authors.initials: C
authors.lastname: Poelking
authors.affiliation: Max Planck Institute for Polymer Research , Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Denis
authors.initials: D
authors.lastname: Andrienko