Many-body scattering formalism of quantum molecular conductance

Roi Baer; Daniel Neuhauser

doi:10.1016/S0009-2614(03)00709-7

Many-body scattering formalism of quantum molecular conductance

Roi Baer^*, Daniel Neuhauser

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

A general formalism is developed for the theory of electronic current through a molecule attached to macroscopic electrodes in a given bias. The current is calculated in a non-perturbative many-body formalism. We obtain an intuitively appealing formula. We identify two distinct limits: the Kubo linear response formula valid in the small bias regime and the Landauer formula valid for non-interacting electrons. Finally, we develop a new correlation function formula, which is more amenable to numerical computations and discuss the application of absorbing potentials in the electrodes as a possible means of calculation.

Original language	English
Pages (from-to)	459-463
Number of pages	5
Journal	Chemical Physics Letters
Volume	374
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(03)00709-7
State	Published - 18 Jun 2003

Bibliographical note

Funding Information:
We thank M. Ratner, E. Rabani and R. Kosloff for useful discussions. This work was supported by the Israel Science Foundation founded by the Israel Academy of Sciences and Humanities, the USA National Science Foundation and the Petroleum Research Fund.

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abstract = "A general formalism is developed for the theory of electronic current through a molecule attached to macroscopic electrodes in a given bias. The current is calculated in a non-perturbative many-body formalism. We obtain an intuitively appealing formula. We identify two distinct limits: the Kubo linear response formula valid in the small bias regime and the Landauer formula valid for non-interacting electrons. Finally, we develop a new correlation function formula, which is more amenable to numerical computations and discuss the application of absorbing potentials in the electrodes as a possible means of calculation.",

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AU - Neuhauser, Daniel

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N2 - A general formalism is developed for the theory of electronic current through a molecule attached to macroscopic electrodes in a given bias. The current is calculated in a non-perturbative many-body formalism. We obtain an intuitively appealing formula. We identify two distinct limits: the Kubo linear response formula valid in the small bias regime and the Landauer formula valid for non-interacting electrons. Finally, we develop a new correlation function formula, which is more amenable to numerical computations and discuss the application of absorbing potentials in the electrodes as a possible means of calculation.

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Many-body scattering formalism of quantum molecular conductance

Abstract

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