Reduced density matrices in Quantum electronic transport

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

Research output: Chapter in Book/Conference proceedingConference contributionpeer-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 languageEnglish
Title of host publicationComputation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
Pages48-51
Number of pages4
Edition2
DOIs
Publication statusPublished - 2007
Externally publishedYes
EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
Duration: 25 Sep 200730 Sep 2007

Publication series

NameAIP Conference Proceedings
Number2
Volume963
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Country/TerritoryGreece
CityCorfu
Period25/09/0730/09/07

Keywords

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

ASJC Scopus subject areas

  • Physics and Astronomy (all)

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