Symmetrized density matrix renormalization group studies of the properties of low-lying states of the poly-para-phenylene system

Abstract

We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of poly-para-phenylene (PPP) system within an extended Hubbard model. Model parameters are determined by comparing the existing results for an interacting small system. We compute a number of properties in the ground state as well as in the one-photon, two-photon and triplet states to completely characterize these states. Bond-order studies show that the lowest two-photon state corresponds to a localized excitation while one-photon and triplet excitations are extended in nature. The bipolaronic state shows clear evidence for charge separation and disproportionation into two polarons. We find that the extended nature of one-photon and triplet states of the neutral system are very similar to those of the bipolaronic ground states.