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Ab initio electron propagator theory of molecular wires. II. Multiorbital terminal description

J. Chem. Phys. 124, 144114 (2006); doi:10.1063/1.2187973

Published 14 April 2006

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Yu. Dahnovsky
Department of Physics and Astronomy, University of Wyoming, P.O. Box 3905, 1000 East University Avenue, Laramie, Wyoming 82071

J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Correlated, ab initio electron propagator methodology may be applied to the calculation of electrical current through a molecular wire. A new theoretical formalism is developed for the calculation of retarded and advanced Green functions in terms of the electron propagator matrix for a bridge molecule. The calculation of the current requires integration in a complex half-plane for a trace that involves terminal and Green function matrices that may have any rank. Because the latter arrays have poles represented by matrices, an alternative expression is developed in terms of ordinary poles which are (n–1)-fold degenerate or nondegenerate. For an arbitrary number of terminal orbitals, the analytical expression for the current is given in terms of pole strengths, poles, and terminal matrix elements of the electron propagator, i.e., the parameters that are found in the output of numerical calculations. ©2006 American Institute of Physics
History: Received 9 February 2006; accepted 23 February 2006; published 14 April 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/144114/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.15.-m
    Methods of electronic structure calculations (condensed matter)
  • 85.65.+h
    Molecular electronic devices
  • YEAR: 2006

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ISSN:
0021-9606 (print)   1089-7690 (online)
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