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Volumn 83, Issue 19, 2011, Pages

Time-dependent density functional study of transport in molecular junctions

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EID: 79961109039     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.195130     Document Type: Article
Times cited : (48)

References (107)
  • 2
    • 0035449733 scopus 로고    scopus 로고
    • Charge transfer and "band lineup" in molecular electronic devices: A chemical and numerical interpretation
    • DOI 10.1063/1.1391253
    • Y. Xue, S. Datta, and M. A. Ratner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1391253 115, 4292 (2001). (Pubitemid 32841428)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.9 , pp. 4292-4299
    • Xue, Y.1    Datta, S.2    Ratner, M.A.3
  • 4
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 9
    • 0000139628 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.64.235412
    • E. G. Emberly and G. Kirczenow, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.64.235412 64, 235412 (2001).
    • (2001) Phys. Rev. B , vol.64 , pp. 235412
    • Emberly, E.G.1    Kirczenow, G.2
  • 10
    • 4243720937 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.63.245407
    • J. Taylor, H. Guo, and J. Wang, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.63.245407 63, 245407 (2001).
    • (2001) Phys. Rev. B , vol.63 , pp. 245407
    • Taylor, J.1    Guo, H.2    Wang, J.3
  • 12
    • 28644438656 scopus 로고    scopus 로고
    • Molecular transport calculations with Wannier functions
    • DOI 10.1016/j.chemphys.2005.05.032, PII S0301010405002144
    • K. Thygesen and K. Jacobsen, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2005.05.032 319, 111 (2005). (Pubitemid 41750478)
    • (2005) Chemical Physics , vol.319 , Issue.1-3 , pp. 111-125
    • Thygesen, K.S.1    Jacobsen, K.W.2
  • 13
    • 19544371916 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.70.085410
    • S.-H. Ke, H. U. Baranger, and W. Yang, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.70.085410 70, 085410 (2004).
    • (2004) Phys. Rev. B , vol.70 , pp. 085410
    • Ke, S.-H.1    Baranger, H.U.2    Yang, W.3
  • 14
  • 16
    • 33846412227 scopus 로고    scopus 로고
    • Molecular transport junctions: Clearing mists
    • DOI 10.1002/adma.200601140
    • S. Lindsay and M. Ratner, Adv. Mater. ADVMEW 0935-9648 10.1002/adma.200601140 19, 23 (2007). (Pubitemid 46144808)
    • (2007) Advanced Materials , vol.19 , Issue.1 , pp. 23-31
    • Lindsay, S.M.1    Ratner, M.A.2
  • 17
    • 41849119451 scopus 로고    scopus 로고
    • Terahertz time-domain measurement of ballistic electron resonance in a single-walled carbon nanotube
    • DOI 10.1038/nnano.2008.60, PII NNANO200860
    • Z. Zhong, N. M. Gabor, J. E. Sharping, A. L. Gaeta, and P. L. McEuen, Nat. Nano ADVMEW 1748-3387 10.1038/nnano.2008.60 3, 201 (2008). (Pubitemid 351499400)
    • (2008) Nature Nanotechnology , vol.3 , Issue.4 , pp. 201-205
    • Zhong, Z.1    Gabor, N.M.2    Sharping, J.E.3    Gaeta, A.L.4    McEuen, P.L.5
  • 18
    • 60349097486 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl803316h
    • Y.-M. Lin, Nano Lett. NALEFD 1530-6984 10.1021/nl803316h 9, 422 (2009), [http://pubs.acs.org/doi/pdf/10.1021/nl803316h].
    • (2009) Nano Lett. , vol.9 , pp. 422
    • Lin, Y.-M.1
  • 19
    • 0012597289 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
    • E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984).
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 997
    • Runge, E.1    Gross, E.K.U.2
  • 20
    • 3042856179 scopus 로고    scopus 로고
    • EULEEJ 0295-5075 10.1209/epl/i2004-10043-7
    • G. Stefanucci and C.-O. Almbladh, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2004-10043-7 67, 14 (2004).
    • (2004) Europhys. Lett. , vol.67 , pp. 14
    • Stefanucci, G.1    Almbladh, C.-O.2
  • 21
    • 37649026984 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.69.195318
    • G. Stefanucci and C.-O. Almbladh, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.69.195318 69, 195318 (2004).
    • (2004) Phys. Rev. B , vol.69 , pp. 195318
    • Stefanucci, G.1    Almbladh, C.-O.2
  • 23
    • 34347327174 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.75.195127
    • X. Zheng, F. Wang, C. Y. Yam, Y. Mo, and G. H. Chen, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.75.195127 75, 195127 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 195127
    • Zheng, X.1    Wang, F.2    Yam, C.Y.3    Mo, Y.4    Chen, G.H.5
  • 25
    • 9744279774 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/16/45/024
    • M. D. Ventra and T. N. Todorov, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/16/45/024 16, 8025 (2004).
    • (2004) J. Phys.: Condens. Matter , vol.16 , pp. 8025
    • Ventra, M.D.1    Todorov, T.N.2
  • 29
    • 30644470693 scopus 로고    scopus 로고
    • Approach to steady-state transport in nanoscale conductors
    • DOI 10.1021/nl0520157
    • N. Bushong, N. Sai, and M. Di Ventra, Nano Lett. NALEFD 1530-6984 10.1021/nl0520157 5, 2569 (2005). (Pubitemid 43088914)
    • (2005) Nano Letters , vol.5 , Issue.12 , pp. 2569-2572
    • Bushong, N.1    Sai, N.2    Di Ventra, M.3
  • 30
    • 55149085976 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.78.165112
    • A. Prociuk and B. D. Dunietz, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.78.165112 78, 165112 (2008).
    • (2008) Phys. Rev. B , vol.78 , pp. 165112
    • Prociuk, A.1    Dunietz, B.D.2
  • 33
    • 43949101018 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.77.195316
    • S. Weiss, J. Eckel, M. Thorwart, and R. Egger, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.77.195316 77, 195316 (2008).
    • (2008) Phys. Rev. B , vol.77 , pp. 195316
    • Weiss, S.1    Eckel, J.2    Thorwart, M.3    Egger, R.4
  • 35
    • 33144488780 scopus 로고    scopus 로고
    • Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction
    • DOI 10.1103/PhysRevB.73.035408, 035408
    • X. Qian, J. Li, X. Lin, and S. Yip, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.73.035408 73, 035408 (2006). (Pubitemid 43270612)
    • (2006) Physical Review B - Condensed Matter and Materials Physics , vol.73 , Issue.3 , pp. 1-11
    • Qian, X.1    Li, J.2    Lin, X.3    Yip, S.4
  • 36
    • 18144410238 scopus 로고    scopus 로고
    • Density functional theory of the electrical conductivity of molecular devices
    • DOI 10.1103/PhysRevLett.94.146803, 146803
    • K. Burke, R. Car, and R. Gebauer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.146803 94, 146803 (2005). (Pubitemid 40620434)
    • (2005) Physical Review Letters , vol.94 , Issue.14 , pp. 1-4
    • Burke, K.1    Car, R.2    Gebauer, R.3
  • 37
    • 38949169781 scopus 로고    scopus 로고
    • Density functional calculations of nanoscale conductance
    • DOI 10.1088/0953-8984/20/8/083203, PII S0953898408260510
    • M. Koentopp, C. Chang, K. Burke, and R. Car, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/8/083203 20, 083203 (2008). (Pubitemid 351229844)
    • (2008) Journal of Physics Condensed Matter , vol.20 , Issue.8 , pp. 083203
    • Koentopp, M.1    Chang, C.2    Burke, K.3    Car, R.4
  • 39
    • 19644401304 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.93.160404
    • R. Gebauer and R. Car, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.160404 93, 160404 (2004).
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 160404
    • Gebauer, R.1    Car, R.2
  • 40
    • 77955077556 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.81.115455
    • D. Kienle, M. Vaidyanathan, and F. Léonard, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.115455 81, 115455 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 115455
    • Kienle, D.1    Vaidyanathan, M.2    Léonard, F.3
  • 41
    • 54449089888 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.78.165108
    • J. S. Evans, C.-L. Cheng, and T. Van Voorhis, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.78.165108 78, 165108 (2008).
    • (2008) Phys. Rev. B , vol.78 , pp. 165108
    • Evans, J.S.1    Cheng, C.-L.2    Van Voorhis, T.3
  • 43
    • 4243715649 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.57.452
    • X.-M. Tong and Shih I Chu, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.57.452 57, 452 (1998).
    • (1998) Phys. Rev. A , vol.57 , pp. 452
    • Tong, X.-M.1    Chu, S.I.2
  • 48
    • 77954828268 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.81.045109
    • K. Varga, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.045109 81, 045109 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 045109
    • Varga, K.1
  • 49
    • 79551614112 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.83.035118
    • V. A. Goncharov and K. Varga, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.83.035118 83, 035118 (2011).
    • (2011) Phys. Rev. B , vol.83 , pp. 035118
    • Goncharov, V.A.1    Varga, K.2
  • 50
    • 58149466869 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.78.245118
    • J. A. Driscoll and K. Varga, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.78.245118 78, 245118 (2008).
    • (2008) Phys. Rev. B , vol.78 , pp. 245118
    • Driscoll, J.A.1    Varga, K.2
  • 51
    • 77955077983 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.81.115412
    • J. A. Driscoll and K. Varga, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81.115412 81, 115412 (2010).
    • (2010) Phys. Rev. B , vol.81 , pp. 115412
    • Driscoll, J.A.1    Varga, K.2
  • 52
    • 19744381066 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.93.176403
    • K. Varga, Z. Zhang, and S. T. Pantelides, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.176403 93, 176403 (2004).
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 176403
    • Varga, K.1    Zhang, Z.2    Pantelides, S.T.3
  • 54
    • 0000054413 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.54.14362
    • E. L. Briggs, D. J. Sullivan, and J. Bernholc, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.54.14362 54, 14362 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 14362
    • Briggs, E.L.1    Sullivan, D.J.2    Bernholc, J.3
  • 55
    • 0034336263 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.72.1041
    • T. L. Beck, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.72.1041 72, 1041 (2000).
    • (2000) Rev. Mod. Phys. , vol.72 , pp. 1041
    • Beck, T.L.1
  • 56
    • 4043107877 scopus 로고
    • ACHRE4 0001-4842 10.1021/ar00028a007
    • W. H. Miller, Acc. Chem. Res. ACHRE4 0001-4842 10.1021/ar00028a007 26, 174 (1993).
    • (1993) Acc. Chem. Res. , vol.26 , pp. 174
    • Miller, W.H.1
  • 57
    • 36449003572 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.462832
    • T. Seideman and W. H. Miller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462832 96, 4412 (1992).
    • (1992) J. Chem. Phys. , vol.96 , pp. 4412
    • Seideman, T.1    Miller, W.H.2
  • 58
    • 2342428011 scopus 로고    scopus 로고
    • Complex absorbing potentials
    • DOI 10.1016/j.physrep.2004.03.002, PII S0370157304001218
    • J. Muga, J. Palao, B. Navarro, and I. Egusquiza, Phys. Rep. PRPLCM 0370-1573 10.1016/j.physrep.2004.03.002 395, 357 (2004). (Pubitemid 38561918)
    • (2004) Physics Reports , vol.395 , Issue.6 , pp. 357-426
    • Muga, J.G.1    Palao, J.P.2    Navarro, B.3    Egusquiza, I.L.4
  • 59
    • 0346324382 scopus 로고
    • JPCHAX 0022-3654 10.1021/j100201a012
    • A. Vibok and G. G. Balint-Kurti, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100201a012 96, 8712 (1992).
    • (1992) J. Phys. Chem. , vol.96 , pp. 8712
    • Vibok, A.1    Balint-Kurti, G.G.2
  • 60
    • 21344479431 scopus 로고
    • JPHAC5 0305-4470 10.1088/0305-4470/27/12/008
    • S. Brouard, D. Macias, and J. G. Muga, J. Phys. A JPHAC5 0305-4470 10.1088/0305-4470/27/12/008 27, L439 (1994).
    • (1994) J. Phys. A , vol.27 , pp. 439
    • Brouard, S.1    MacIas, D.2    Muga, J.G.3
  • 61
    • 0012801916 scopus 로고
    • CMPHC2 0301-0104 10.1016/0301-0104(87)85072-3
    • G. Jolicard and J. Humbert, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(87)85072-3 118, 397 (1987).
    • (1987) Chem. Phys. , vol.118 , pp. 397
    • Jolicard, G.1    Humbert, J.2
  • 62
    • 0036904202 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1517042
    • D. E. Manolopoulos, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1517042 117, 9552 (2002).
    • (2002) J. Chem. Phys. , vol.117 , pp. 9552
    • Manolopoulos, D.E.1
  • 63
    • 33645944934 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.55.2850
    • E. K. U. Gross and W. Kohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2850 55, 2850 (1985).
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2850
    • Gross, E.K.U.1    Kohn, W.2
  • 64
    • 0242510121 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.448136
    • H. Tal-Ezer and R. Kosloff, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448136 81, 3967 (1984).
    • (1984) J. Chem. Phys. , vol.81 , pp. 3967
    • Tal-Ezer, H.1    Kosloff, R.2
  • 65
    • 0342702498 scopus 로고
    • JCTPAH 0021-9991 10.1016/0021-9991(83)90015-3
    • D. Kosloff and R. Kosloff, J. Comput. Phys. JCTPAH 0021-9991 10.1016/0021-9991(83)90015-3 52, 35 (1983).
    • (1983) J. Comput. Phys. , vol.52 , pp. 35
    • Kosloff, D.1    Kosloff, R.2
  • 66
    • 0035335815 scopus 로고    scopus 로고
    • Fourth order gradient symplectic integrator methods for solving the time-dependent Schrödinger equation
    • DOI 10.1063/1.1362288
    • S. A. Chin and C. R. Chen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1362288 114, 7338 (2001). (Pubitemid 32508744)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.17 , pp. 7338-7341
    • Chin, S.A.1    Chen, C.R.2
  • 67
    • 0346480997 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.61.053411
    • X. Zhou and C. D. Lin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.61. 053411 61, 053411 (2000).
    • (2000) Phys. Rev. A , vol.61 , pp. 053411
    • Zhou, X.1    Lin, C.D.2
  • 68
    • 42449114107 scopus 로고    scopus 로고
    • Turbo charging time-dependent density-functional theory with Lanczos chains
    • DOI 10.1063/1.2899649
    • D. Rocca, R. Gebauer, Y. Saad, and S. Baroni, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2899649 128, 154105 (2008). (Pubitemid 351574608)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.15 , pp. 154105
    • Rocca, D.1    Gebauer, R.2    Saad, Y.3    Baroni, S.4
  • 70
    • 33646515796 scopus 로고    scopus 로고
    • An exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green's functions
    • DOI 10.1088/1742-6596/35/1/002
    • G. Stefanucci and C.-O. Almbladh, J. Phys.: Conf. Ser. JCPSA6 1742-6588 10.1088/1742-6596/35/1/002 35, 17 (2006). (Pubitemid 43707633)
    • (2006) Journal of Physics: Conference Series , vol.35 , Issue.1 , pp. 17-24
    • Stefanucci, G.1    Almbladh, C.-O.2
  • 72
    • 77954672707 scopus 로고    scopus 로고
    • JCPSA6 1742-6588 10.1088/1742-6596/220/1/012018
    • A.-M. Uimonen, J. Phys.: Conf. Ser. JCPSA6 1742-6588 10.1088/1742-6596/ 220/1/012018 220, 012018 (2010).
    • (2010) J. Phys.: Conf. Ser. , vol.220 , pp. 012018
    • Uimonen, A.-M.1
  • 73
    • 34347349094 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.75.195115
    • G. Stefanucci, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.75.195115 75, 195115 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 195115
    • Stefanucci, G.1
  • 77
    • 0346246276 scopus 로고    scopus 로고
    • Ventra, PRLTAO 0031-9007 10.1103/PhysRevLett.84.979
    • M. Di Ventra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.979 84, 979 (2000).
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 979
    • Di, M.1    Pantelides, S.T.2    Lang, N.D.3
  • 79
    • 33847065498 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.98.076804
    • K. Varga and S. T. Pantelides, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.076804 98, 076804 (2007).
    • (2007) Phys. Rev. Lett. , vol.98 , pp. 076804
    • Varga, K.1    Pantelides, S.T.2
  • 80
    • 42749103677 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.69.235411
    • F. Evers, F. Weigend, and M. Koentopp, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.69.235411 69, 235411 (2004).
    • (2004) Phys. Rev. B , vol.69 , pp. 235411
    • Evers, F.1    Weigend, F.2    Koentopp, M.3
  • 82
    • 0348166032 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.91.188301
    • E. G. Emberly and G. Kirczenow, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.188301 91, 188301 (2003).
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 188301
    • Emberly, E.G.1    Kirczenow, G.2
  • 83
    • 1142291784 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1625911
    • J. Tomfohr and O. F. Sankey, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1625911 120, 1542 (2004).
    • (2004) J. Chem. Phys. , vol.120 , pp. 1542
    • Tomfohr, J.1    Sankey, O.F.2
  • 85
    • 4344685335 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.93.036805
    • P. Delaney and J. C. Greer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.036805 93, 036805 (2004).
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 036805
    • Delaney, P.1    Greer, J.C.2
  • 86
    • 1842413643 scopus 로고    scopus 로고
    • Conductance of a molecular junction
    • DOI 10.1126/science.278.5336.252
    • M. A. Reed, C. Zhou, C. J. Muller, T. P. Burgin, and J. M. Tour, Science SCIEAS 0036-8075 10.1126/science.278.5336.252 278, 252 (1997). (Pubitemid 27450865)
    • (1997) Science , vol.278 , Issue.5336 , pp. 252-254
    • Reed, M.A.1    Zhou, C.2    Muller, C.J.3    Burgin, T.P.4    Tour, J.M.5
  • 87
    • 33750179325 scopus 로고    scopus 로고
    • High-conductance states of single benzenedithiol molecules
    • DOI 10.1063/1.2363995
    • M. Tsutsui, Y. Teramae, S. Kurokawa, and A. Sakai, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2363995 89, 163111 (2006). (Pubitemid 44601724)
    • (2006) Applied Physics Letters , vol.89 , Issue.16 , pp. 163111
    • Tsutsui, M.1    Teramae, Y.2    Kurokawa, S.3    Sakai, A.4
  • 88
    • 1442324527 scopus 로고    scopus 로고
    • Measurement of Single Molecule Conductance: Benzenedithiol and Benzenedimethanethiol
    • DOI 10.1021/nl035000m
    • Xiao, Xu, and N. J. Tao, Nano Lett. NALEFD 1530-6984 10.1021/nl035000m 4, 267 (2004). (Pubitemid 38292899)
    • (2004) Nano Letters , vol.4 , Issue.2 , pp. 267-271
    • Xiao, X.1    Xu, B.2    Tao, N.J.3
  • 92
    • 27644486142 scopus 로고    scopus 로고
    • Nonequilibrium electronic transport of 4,4′-bipyridine molecular junction
    • DOI 10.1063/1.2102902, 184712
    • X. Wu, Q. Li, J. Huang, and J. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2102902 123, 184712 (2005). (Pubitemid 41580128)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.18 , pp. 1-6
    • Wu, X.1    Li, Q.2    Huang, J.3    Yang, J.4
  • 93
    • 67649215175 scopus 로고    scopus 로고
    • PPCPFQ 1463-9076 10.1039/b816070h
    • S. Ye, L. Fang, and Y. Lu, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b816070h 11, 2480 (2009).
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 2480
    • Ye, S.1    Fang, L.2    Lu, Y.3
  • 95
    • 27544443756 scopus 로고    scopus 로고
    • Electronic transport property of 4,4′-bipyridine molecular junction
    • DOI 10.1016/j.ultramic.2005.06.052, PII S0304399105001518
    • Q. Li, X. Wu, J. Huang, and J. Yang, [Ultramicroscopy ULTRD6 0304-3991 10.1016/j.ultramic.2005.06.052 105, 293 (2005)]. (Pubitemid 41541937)
    • (2005) Ultramicroscopy , vol.105 , Issue.1-4 , pp. 293-298
    • Li, Q.1    Wu, X.2    Huang, J.3    Yang, J.4
  • 96
    • 0242511131 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.68.115407
    • Y. Xue and M. A. Ratner, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.68.115407 68, 115407 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 115407
    • Xue, Y.1    Ratner, M.A.2
  • 98
    • 28844456517 scopus 로고    scopus 로고
    • Self-interaction errors in density-functional calculations of electronic transport
    • DOI 10.1103/PhysRevLett.95.146402, 146402
    • C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.146402 95, 146402 (2005). (Pubitemid 41777596)
    • (2005) Physical Review Letters , vol.95 , Issue.14 , pp. 1-4
    • Toher, C.1    Filippetti, A.2    Sanvito, S.3    Burke, K.4
  • 99
    • 34547510314 scopus 로고    scopus 로고
    • Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport
    • DOI 10.1103/PhysRevLett.99.056801
    • C. Toher and S. Sanvito, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.056801 99, 056801 (2007). (Pubitemid 47187111)
    • (2007) Physical Review Letters , vol.99 , Issue.5 , pp. 056801
    • Toher, C.1    Sanvito, S.2
  • 100
    • 42549108185 scopus 로고    scopus 로고
    • Impact of exchange-correlation effects on the IV characteristics of a molecular junction
    • DOI 10.1103/PhysRevLett.100.166804
    • K. S. Thygesen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 100.166804 100, 166804 (2008). (Pubitemid 351590599)
    • (2008) Physical Review Letters , vol.100 , Issue.16 , pp. 166804
    • Thygesen, K.S.1
  • 101
    • 37649029459 scopus 로고    scopus 로고
    • Electrical response of molecular chains from density functional theory
    • DOI 10.1103/PhysRevLett.93.213002, 213002
    • S. Kümmel, L. Kronik, and J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.213002 93, 213002 (2004). (Pubitemid 40011377)
    • (2004) Physical Review Letters , vol.93 , Issue.21 , pp. 2130021-2130024
    • Kummel, S.1    Kronik, L.2    Perdew, J.P.3
  • 105
    • 53449095312 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2985650
    • D. Neuhauser and K. Lopata, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2985650 129, 134106 (2008).
    • (2008) J. Chem. Phys. , vol.129 , pp. 134106
    • Neuhauser, D.1    Lopata, K.2
  • 106
    • 34547312976 scopus 로고    scopus 로고
    • Stochastic time-dependent current-density-functional theory
    • DOI 10.1103/PhysRevLett.98.226403
    • M. Di Ventra and R. D'Agosta, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.226403 98, 226403 (2007). (Pubitemid 47139702)
    • (2007) Physical Review Letters , vol.98 , Issue.22 , pp. 226403
    • Di Ventra, M.1    D'Agosta, R.2
  • 107
    • 3343014339 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.2037
    • G. Vignale and W. Kohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.2037 77, 2037 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 2037
    • Vignale, G.1    Kohn, W.2


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