title: Dissipative time-dependent quantum transport theory.
abstract: A dissipative time-dependent quantum transport theory is developed to treat the transient current through molecular or nanoscopic devices in presence of electron-phonon interaction. The dissipation via phonon is taken into account by introducing a self-energy for the electron-phonon coupling in addition to the self-energy caused by the electrodes. Based on this, a numerical method is proposed. For practical implementation, the lowest order expansion is employed for the weak electron-phonon coupling case and the wide-band limit approximation is adopted for device and electrodes coupling. The corresponding hierarchical equation of motion is derived, which leads to an efficient and accurate time-dependent treatment of inelastic effect on transport for the weak electron-phonon interaction. The resulting method is applied to a one-level model system and a gold wire described by tight-binding model to demonstrate its validity and the importance of electron-phonon interaction for the quantum transport. As it is based on the effective single-electron model, the method can be readily extended to time-dependent density functional theory.
authors: Department of Chemistry, The University of Hong Kong, Hong Kong.
authors: Yu
authors: Y
authors: Zhang
authors: Chi Yung
authors: CY
authors: Yam
authors: GuanHua
authors: G
authors: Chen
mesh_terms: D004566:Electrodes; D004583:Electrons; D060739:Phonons; D011789:Quantum Theory; D013997:Time Factors