A wave function based  ab initio  nonequilibrium Green’s function approach to charge transport | Zendy

Martin Albrecht | Zendy; Bo Song | Zendy; Alexander Schnurpfeil | Zendy

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A wave function based ab initio nonequilibrium Green’s function approach to charge transport

Author(s) -

Martin Albrecht,

Bo Song,

Alexander Schnurpfeil

Publication year - 2006

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.2208297

Subject(s) - ab initio , non equilibrium thermodynamics , propagator , ab initio quantum chemistry methods , formalism (music) , wave function , physics , charge (physics) , chemistry , molecular physics , molecule , quantum mechanics , art , musical , visual arts

We present a novel ab initio non-equilibrium approach to calculate thecurrent across a molecular junction. The method rests on a wave function baseddescription of the central region of the junction combined with a tight bindingapproximation for the electrodes in the frame of the Keldysh Green's functionformalism. In addition we present an extension so as to include effects of thetwo-particle propagator. Our procedure is demonstrated for a dithiolbenzenemolecule between silver electrodes. The full current-voltage characteristic iscalculated. Specific conclusions for the contribution of correlation andtwo-particle effects are derived. The latter are found to contribute about 5%to the current. The order of magnitude of the current coincides withexperiments.Comment: 21 pages, 3 figure

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