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Unified Hamiltonian for conducting polymers

Two transferable physical parameters are incorporated into the Su–Schrieffer–Heeger Hamiltonian to model conducting polymers beyond polyacetylene: the parameter γ scales the electron–phonon coupling strength in aromatic rings and the other parameter ε specifies the heterogeneous core charges. This generic Hamiltonian predicts the fundamental band gaps of polythiophene, polypyrrole, polyfuran, poly-(p-phenylene), poly-(p-phenylene vinylene), and polyacenes, and their oligomers of all lengths, with an accuracy exceeding time-dependent density functional theory. Its computational costs for moderate-length polymer chains are more than eight orders of magnitude lower than first-principles approaches.