A fragment-based approach to evaluate the performance of AMOEBA polarizable force field on charge-carrier electronic polarization

Abstract

Electrostatic polarization effect plays a crucial role in determining the charge-carrier energy levels in organic electronics devices. The polarizable force field (PFF) is one of the popular methods to explicitly calculate charge carrier’s energy levels in condensed phase. It is a challenge to evaluate the performance of PFFs on estimation the carrier’s site energies due to the lack of accurate photoelectron spectroscopy (PES) data. As such, developing the first-principle based method is an alternative option to estimate the performance of PFFs on electronic polarization effect. In this paper, we applied the block-localized wavefunction (BLW) coupled with DFT to solve the charge localized energy in some oligoacene clusters, which provide a nice reference to evaluate the performance of AMOEBA PFF. Our results demonstrate that the AMOEBA PFF can well describe the electronic polarization in some small cluster systems.