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Linear optical response of current-carrying molecular junction: A nonequilibrium Green's function–time-dependent density functional theory approach

J. Chem. Phys. 128, 124705 (2008); doi:10.1063/1.2876011

Published 25 March 2008

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Michael Galperin and Sergei Tretiak
Theoretical Division, Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
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's 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. ©2008 American Institute of Physics
History: Received 7 December 2007; accepted 16 January 2008; published 25 March 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/124705/1
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KEYWORDS and PACS

Keywords
PACS
  • 78.20.Jq
    Electrooptical effects (bulk materials/thin films)
  • 85.65.+h
    Molecular electronic devices
  • 73.40.Gk
    Tunneling (electronic transport)
  • YEAR: 2008

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ISSN:
0021-9606 (print)   1089-7690 (online)
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