The electronic structure of conjugated polymers

摘要

The density matrix renormalisation group (DMRG) method is a powerful computational technique for calculating the electronic and geometrical structures of one-dimensional conjugated polymers. First, we solve the Pariser-Parr-Pople-Peierls model for trans-polyene oilgomers. We investigate the energies and solitonic structures. Next, we solve the Pariser-Parr-Pople model for the light emitting phenyl polymers, and ascertain the nature of the excited states. Finally, we discuss how the DMRG method can be extended to ZINDO and ab initio Hamiltonians, and to electron-phonon problems.