Mean-field approach to extended Su–Schrieffer–Heeger models

In this work, we present a new approach to the numerical solution of the Su–Schrieffer–Heeger model. It is based on a polaron transformation that decouples nuclear and electronic degrees of freedom and a mean-field approach to the resulting electronic Hamiltonian. The emerging self consistent field procedure allows the simultaneous computation of the microscopic and electronic structure of Su–Schrieffer–Heeger models that are extended by explicitly taking electron–electron interactions into account. As an example, we apply the scheme to models of carbon nanotubes.