Quantum molecular dynamics study of the Su-Schrieffer-Heeger model

Abstract. A quantum molecular dynamics technique is pre-sented to compute the static and dynamic properties of a system of fermions coupled to classical degrees of freedom. The method is employed to investigate the properties of the Su-Schrieffer-Heeger model, an electron-phonon model which is often used to describe the electronic properties of conjugated polymers. The Su-Schrieffer-Heeger model is shown to exhibit a metal-insulator transition away from half-filling. In the metallic phase the electron transport is collective and shows the features characteristic of Fröhlich conductivity. Our simulation data for the optical absorption at room-temperature are in good agreement with experiment. PACS: 71.10.+x; 71.38.+i; 74.20.-z 1