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Volumn 121, Issue 16, 2004, Pages 8050-8057

Green's function formalism coupled with Gaussian broadening of discrete states for quantum transport: Application to atomic and molecular wires

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ELECTRIC CONDUCTANCE; ELECTRON ENERGY LEVELS; GREEN'S FUNCTION; MATHEMATICAL MODELS; PARAMETER ESTIMATION;

EID: 8344285765     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1799991     Document Type: Article
Times cited : (60)

References (72)
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    • For example, see J. Heurich, J. C. Cuevas, W. Wenzel, and G. Schön, Phys. Rev. Lett. 88, 256803 (2002); J. J. Palacios, A. J. Pérez- Jiménez, E. Louis, E. SanFabiän, and J. A. Vergés, Phys. Rev. B 66, 035322 (2002) ; P. Damle, A. W. Ghosh, and S. Datta, Chem. Phys. 281, 171 (2002).
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    • Damle, P.1    Ghosh, A.W.2    Datta, S.3
  • 42
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    • The broadening of the DOS of clusters has been used to estimate bulk state from small clusters. For example, see K. Lee, J. Callaway, and S. Dhar, Phys. Rev. B 30. 1724 (1984); G. M. Pastor, J. Dorantes-Dvila, and K. H. Bennemann, Phys. Rev. B 40, 7642 (1989); J. Zhao, J. Yang, and J. G. Hou, Phys. Rev. B 67, 085404 (2003).
    • (1984) Phys. Rev. B , vol.30 , pp. 1724
    • Lee, K.1    Callaway, J.2    Dhar, S.3
  • 43
    • 23544447805 scopus 로고
    • The broadening of the DOS of clusters has been used to estimate bulk state from small clusters. For example, see K. Lee, J. Callaway, and S. Dhar, Phys. Rev. B 30. 1724 (1984); G. M. Pastor, J. Dorantes-Dvila, and K. H. Bennemann, Phys. Rev. B 40, 7642 (1989); J. Zhao, J. Yang, and J. G. Hou, Phys. Rev. B 67, 085404 (2003).
    • (1989) Phys. Rev. B , vol.40 , pp. 7642
    • Pastor, G.M.1    Dorantes-Dvila, J.2    Bennemann, K.H.3
  • 44
    • 0037307312 scopus 로고    scopus 로고
    • The broadening of the DOS of clusters has been used to estimate bulk state from small clusters. For example, see K. Lee, J. Callaway, and S. Dhar, Phys. Rev. B 30. 1724 (1984); G. M. Pastor, J. Dorantes-Dvila, and K. H. Bennemann, Phys. Rev. B 40, 7642 (1989); J. Zhao, J. Yang, and J. G. Hou, Phys. Rev. B 67, 085404 (2003).
    • (2003) Phys. Rev. B , vol.67 , pp. 085404
    • Zhao, J.1    Yang, J.2    Hou, J.G.3
  • 48
    • 8344251784 scopus 로고    scopus 로고
    • The numerical computations of the Cauchy principal value integral were performed with subroutine AQCHYD of NUMPAC Subroutine ROMBGD for Romberg method is also used to obtain reasonable values of the Cauchy integral
    • The numerical computations of the Cauchy principal value integral were performed with subroutine AQCHYD of NUMPAC (http;// netnumpac.fuis.fukui-u.ac. jp/numpac/). Subroutine ROMBGD for Romberg method is also used to obtain reasonable values of the Cauchy integral.
  • 52
  • 54
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    • W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985) ; 82, 299 (1985).
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    • 8344263695 scopus 로고    scopus 로고
    • note
    • 4 are 2.738 and 2.627 Å, respectively.
  • 65
    • 8344291030 scopus 로고    scopus 로고
    • note
    • σ's of 1.2-1.4 eV are a good choice for the B3LYP calculations, but σ of 1.2 eV is not good for MPW1PW91; good choices of σ's are 1.4-3.0 eV for B3PW91 and 2.0-3.0 eV for MPW1PW91.
  • 71
    • 8344246004 scopus 로고    scopus 로고
    • note
    • 2)/2.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.