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

Michael Galperin, Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)

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'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.

Original languageEnglish
Article number124705
JournalJournal of Chemical Physics
Volume128
Issue number12
DOIs
Publication statusPublished - 2008
Externally publishedYes

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