Linear optical response of current-carrying molecular junction: A NEGF-TDDFT approach

Abstract

We propose a scheme for calculation of linear optical response of current-carrying molecular junctions for the case when electronic tunneling through the junction is much faster than characteristic time of external laser field. We discuss relationships between nonequilibrium Green function (NEGF) and time-dependent density functional theory (TDDFT) approaches, and derive expressions for optical response and linear polarizability within NEGF-TDDFT scheme. Corresponding results for isolated molecule, derived within TDDFT approach previously, are reproduced when coupling to contacts is neglected.

10 pages

References in corpus (5)

• Inelastic electron tunneling via molecular vibrations in single-molecule transistors
• Inelastic scattering and local heating in atomic gold wires
• Current induced light emission and light induced current in molecular tunneling junctions
• Open shells in reduced-density-matrix-functional theory
• Charge transport through a molecule driven by a high-frequency field