Chemical Physics Letters, Vol.377, No.3-4, 455-461, 2003
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. (C) 2003 Published by Elsevier B.V.