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

Thumbnail Image

Date

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

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

Keywords

Mesoscale and Nanoscale Physics, Materials Science

Citation

URI

http://salesiana.dossiersoluciones.com/handle/123456789/158095

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0712.1166
 http://arxiv.org/abs/0712.1166
 J. Chem. Phys. 128, 124705 (2008)
 doi:10.1063/1.2876011

Collections

arXiv