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

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

2007-12-07

arxiv.org/abs/0712.1166v1

J. Chem. Phys. 128, 124705 (2008)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

10 pages

Scientific paper

10.1063/1.2876011

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.

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