Nonequilibrium GW approach to quantum transport in nano-scale contacts

Journal of Chemical Physics

Volumn 126, Issue 9, 2007, Pages

  Thygesen, Kristian S ^a   Rubio, Angel ^b  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b Centro Mixto and European Theoretical Spectroscopy Facility (ETSF)   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; FUNCTIONS; MATHEMATICAL MODELS; NANOSYSTEMS; TRANSPORT PROPERTIES;

ANDERSON MODEL; NANO-SCALE CONTACTS; QUANTUM TRANSPORT; SATELLITE STRUCTURE;

QUANTUM THEORY;

EID: 33847742248     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2565690     Document Type: Article

References (26)

1. D. Goldhaber-Gordon, Hadas Shtrikman, D. Mahalu, David Abusch-Magder, U. Meirav, and M. A. Kastner, Nature (London) 391, 156 (1998).
2. S. K. Nielsen, Y. Noat, M. Brandbyge, R. H. M. Smit, K. Hansen, L. Y. Chen, A. I. Yanson, F. Besenbacher, and J. M. van Ruitenbeek, Phys. Rev. B 67, 245411 (2003).
3. D. Djukic, K. S. Thygesen, C. Untiedt, R. H. M. Smit, K. W. Jacobsen, and J. M. van Ruitenbeek, Phys. Rev. B 71, 161402 (2005).
4. K. Stokbro, J. Taylor, M. Brandbyge, J.-L. Mozos, and P. Ordejón, Comp. Mat. Sci. 27, 151 (2003).
5. P. Delaney and J. C. Greer, Phys. Rev. Lett. 93, 036805 (2004).
6. A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, M. J. Caldas, M. B. Nardelli, and E. Molinari, Phys. Rev. Lett. 94, 116802 (2005).
7. P. Darancet, A. Ferretti, D. Mayou, and V. Olevano, cond-mat/0611404.
8. A. Stan, N. E. Dahlen, and R. van Leeuwen, Europhys. Lett. 76, 298 (2006).
9. T. A. Niehaus, M. Rohlfing, F. Della Sala, A. Di Carlo, and T. Frauenheim, Phys. Rev. A 71, 022508 (2005).
10. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986).
11. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002).
12. K. S. Thygesen, L. B. Hansen, and K. W. Jacobsen, Phys. Rev. Lett. 94, 026405 (2005).
13. K. S. Thygesen and K. W. Jacobsen, Chem. Phys. 319, 111 (2005).
14. With our localized basis set we have found that this is sufficient to reproduce Hartree and exchange energies of most molecular orbitals to within 10%.
15. H. Haug and A.-P. Jauho, Quantum Kinetics in Transport and Optics of Semiconductors, Springer, Berlin (1998).
16. The last term in Eq. is usually written as (1+ Gr tot r) G0< (1+ tot a Ga), where G0 is the Green's function of HC + VH. Using that G0< (ω)=- fC (ω) (G0r - G0a) =2 fC (ω)i, the equivalence of the two forms is readily shown.
17. G. Stefanucci and C.-O. Almbladh, Phys. Rev. B 69, 195318 (2004).
18. Y. Meir and N. S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992).
19. U. von Barth, N. E. Dahlen, R. van Leeuwen, and G. Stefanucci, Phys. Rev. B 72, 235109 (2005).
20. C. D. Spataru, L. X. Benedict, and S. G. Louie, Phys. Rev. B 69, 205204 (2004).
21. In the Kondo regime, the G0 W0 spectral peak can appear more or less close to EF depending on the values of and U, whereas the GW peak is always situated very close to EF independent of U and.
22. J. A. White, Phys. Rev. B 45, 1100 (1992).
23. B. Holm and U. von Barth, Phys. Rev. B 57, 2108 (1998).
24. Y. Meir, N. S. Wingreen, and P. A. Lee, Phys. Rev. Lett. 17, 2601 (1993).
25. The proof that IL = IR for the present self-consistent GW calculations will be given elsewhere.
26. See EPAPS No. E-JCPSA6-126-803706 for GW-Wannier test results for the HOMO and LUMO levels of an H2 molecule as well as a graphical determination of εcorr. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html).