Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Beyond time-dependent exact exchange: The need for long-range correlation
In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optical spectra of solids...
Next Article
Fast and accurate determination of the Wigner rotation matrices in the fast multipole method
In the rotation based fast multipole method the accurate determination of the Wigner rotation matrices is essential. The combination of two recurrence relations and the control of the error accumulati...

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

You are not logged in to this journal. Log in

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
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (117 kB) View Cart

KEYWORDS and PACS

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

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (37)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. A. Nitzan and M. Ratner, Science 300, 1384 (2003).
  2. M. A. Read, C. Zhou, C. J. Miller, T. P. Burgin, and J. M. Tour, Science 278, 252 (1997).
  3. J. Park, A. Pasupathy, J. I. Goldsmith et al., Nature (London) 417, 722 (2002).
  4. W. Liang, M. P. Shores, M. Bokrath, J. R. Long, and H. Park, Nature (London) 417, 725 (2002).
  5. Z. Vager and R. Naaman, Chem. Phys. 281, 305 (2002).
  6. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley Interscience, Hoboken, NJ, 2004).
  7. P. Jørgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry (Academic, New York, 1981).
  8. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
  9. J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999).
  10. M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
  11. G. Csanak, H. S. Taylor, and R. Yaris, Adv. At. Mol. Phys. 7, 287 (1971).
  12. X. Li, A. E. Kuznetsov, H.-F. Zhang, A. I. Boldyrev, and L.-S. Wang, Science 291, 859 (2001).
  13. Y. Xue, S. Datta, and M. A. Ratner, Chem. Phys. 281, 151 (2002).
  14. C. C. Wan, J. L. Mozos, J. Wang, and H. Guo, Phys. Rev. B 55, 13393 (1997).
  15. N. D. Lang and Ph. Avouris, Phys. Rev. Lett. 84, 358 (2000).
  16. M. DiVentra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
  17. N. D. Lang and Ph. Avouris, Phys. Rev. B 62, 5325 (2000).
  18. S. N. Rashkeev, M. DiVentra, and S. T. Pantelides, Phys. Rev. B 66, 033301 (2002).
  19. J. Tomfohr and O. F. Sankey, J. Chem. Phys. 120, 1542 (2004).
  20. J. Tomfohr and O. F. Sankey, Phys. Status Solidi B 226, 115 (2001).
  21. X. Zhang, L. Fonseca, and A. A. Demkov, Phys. Status Solidi B 233, 59 (2002).
  22. P. Damle, A. W. Gosh, and S. Datta, Chem. Phys. 281, 171 (2002).
  23. S. H. Ke, H. U. Baranger, and W. Yang, Phys. Rev. B 70, 85410 (2004).
  24. J. M. Seminario and P. A. Derosa, J. Am. Chem. Soc. 123, 12418 (2001).
  25. P. A. Derosa and J. M. Seminario, J. Phys. Chem. B 105, 471 (2001).
  26. N. E. Dahlen and R. Van Leeuwen, J. Chem. Phys. 122, 164102 (2005).
  27. V. Mujica, M. A. Ratner, and O. Goscinski, Int. J. Quantum Chem. 90, 14 (2002).
  28. C. González, Y. Simón-Manso, J. Battas, M. Márquez, M. Ratner, and V. Mujica, J. Phys. Chem. B 108, 18414 (2004).
  29. Yu. Dahnovsky, V. G. Zakrzewski, A. Kletsov, and J. V. Ortiz, J. Chem. Phys. 123, 184711 (2005).
  30. A. B. Migdal, Theory of Finite Fermi-systems and Properties of Atomic Nuclei (Nauka, Moscow, 1983) (in Russian).
  31. A. A. Abrikosov, L. G. Gorkov, and I. E. Dzyaloshinski, Methods of Quantum Field Theory in Statistical Physics (Dover, New York, 1963).
  32. Y. Meir and N. S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992).
  33. A.-P. Jauho, N. S. Wingreen, and Y. Meir, Phys. Rev. B 50, 5528 (1994).
  34. H. Haug and A.-P. Jauho, Quantum Kinetics in Transport and Optics of Semiconductors (Springer, New York, 1996).
  35. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
  36. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Gaussian, Inc., Wallingford, CT, 2004.
  37. F. R. Gantmakher, The Theory of Matrices (Chelsea, New York, 1959);
    38. ibid. (Nauka, Moscow, 1988) (in Russian).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics