Reduced density matrices in Quantum electronic transport

R. J. Bartlett; G. Fagas; J. C. Greer

doi:10.1063/1.2836120

Reduced density matrices in Quantum electronic transport

R. J. Bartlett, G. Fagas, J. C. Greer

Research output: Chapter in Book/Conference proceeding › Conference contribution › peer-review

Abstract

To describe electron transport across single molecule tunnel junctions, it is necessary to apply open boundary conditions in conjunction with an electronic structure calculation. In this work, open boundary conditions are applied through the Wigner function leading to constraints on the one-body reduced density matrix. We discuss conditions on the reduced density matrix that lead to accurate predictions for electron currents as a voltage is applies across a molecular junction, and relate these conditions to molecular electronegativity.

Original language	English
Title of host publication	Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
Pages	48-51
Number of pages	4
Edition	2
DOIs	https://doi.org/10.1063/1.2836120
Publication status	Published - 2007
Externally published	Yes
Event	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece Duration: 25 Sept 2007 → 30 Sept 2007

Publication series

Name	AIP Conference Proceedings
Number	2
Volume	963
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Country/Territory	Greece
City	Corfu
Period	25/09/07 → 30/09/07

Keywords

Electron correlation
Molecular electronics
Non-equilibrium green's functions
Reduced density matrices

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.1063/1.2836120

Cite this

Bartlett, R. J., Fagas, G., & Greer, J. C. (2007). Reduced density matrices in Quantum electronic transport. In Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) (2 ed., pp. 48-51). (AIP Conference Proceedings; Vol. 963, No. 2). https://doi.org/10.1063/1.2836120

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title = "Reduced density matrices in Quantum electronic transport",

abstract = "To describe electron transport across single molecule tunnel junctions, it is necessary to apply open boundary conditions in conjunction with an electronic structure calculation. In this work, open boundary conditions are applied through the Wigner function leading to constraints on the one-body reduced density matrix. We discuss conditions on the reduced density matrix that lead to accurate predictions for electron currents as a voltage is applies across a molecular junction, and relate these conditions to molecular electronegativity.",

keywords = "Electron correlation, Molecular electronics, Non-equilibrium green's functions, Reduced density matrices",

author = "Bartlett, {R. J.} and G. Fagas and Greer, {J. C.}",

note = "Copyright: Copyright 2009 Elsevier B.V., All rights reserved.; International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 ; Conference date: 25-09-2007 Through 30-09-2007",

year = "2007",

doi = "10.1063/1.2836120",

language = "English",

isbn = "9780735404786",

series = "AIP Conference Proceedings",

number = "2",

pages = "48--51",

booktitle = "Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)",

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Bartlett, RJ, Fagas, G & Greer, JC 2007, Reduced density matrices in Quantum electronic transport. in Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). 2 edn, AIP Conference Proceedings, no. 2, vol. 963, pp. 48-51, International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007, Corfu, Greece, 25/09/07. https://doi.org/10.1063/1.2836120

Reduced density matrices in Quantum electronic transport. / Bartlett, R. J.; Fagas, G.; Greer, J. C.
Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). 2. ed. 2007. p. 48-51 (AIP Conference Proceedings; Vol. 963, No. 2).

Research output: Chapter in Book/Conference proceeding › Conference contribution › peer-review

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AB - To describe electron transport across single molecule tunnel junctions, it is necessary to apply open boundary conditions in conjunction with an electronic structure calculation. In this work, open boundary conditions are applied through the Wigner function leading to constraints on the one-body reduced density matrix. We discuss conditions on the reduced density matrix that lead to accurate predictions for electron currents as a voltage is applies across a molecular junction, and relate these conditions to molecular electronegativity.

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Reduced density matrices in Quantum electronic transport

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Keywords

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