Density functional calculations of nanoscale conductance

Journal of Physics Condensed Matter

Volumn 20, Issue 8, 2008, Pages

  Koentopp, Max ^a   Chang, Connie ^a   Burke, Kieron ^b   Car, Roberto ^c  

^a RUTGERS UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; CURRENT DENSITY; DENSITY FUNCTIONAL THEORY; MOLECULAR STRUCTURE; SCHRODINGER EQUATION;

KOHN-SHAM LEVELS; MASTER EQUATION;

ELECTRIC CONDUCTANCE;

EID: 38949169781     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/8/083203     Document Type: Article

References (129)

1. Nitzan A and Ratner M A 2003 Electron transport in molecular wire junctions Science 300 1384
2. Agrat N, Levy Yeyati A and van Ruitenbeek J M 2003 Quantum properties of atomic-sized conductors Phys. Rep. 377 81
3. Yanson A I, Rubio Bollinger G, van den Brom H E, Agrat N and van Ruitenbeek J M 1998 Formation and manipulation of a metallic wire of single gold atoms Nature 395 783
4. Scheer E, Joyez P, Esteve D, Urbina C and Devoret M H 1997 Conduction channel transmissions of atomic-size aluminum contacts Phys. Rev. Lett. 78 3535
5. Scheer E, Agrat N, Cuevas J C, Yeyati A L, Ludolph B, Mart'in-Rodero A, Rubio-Bollinger G, van Ruitenbeek J M and Urbina C 1998 The signature of chemical valence in the electrical conduction through a single-atom contact Nature 394 154
6. Thygesen K S and Jacobsen K W 2003 Four-atom period in the conductance of monatomic al wires Phys. Rev. Lett. 91 146801
7. Ebbesen T W, Lezec H J, Hiura H, Bennett J W, Ghaemi H F and Thio T 1996 Electrical conductivity of individual carbon nanotubes Nature 382 54
8. Tans S J, Devoret M H, Dai H, Thess A, Smalley R E, Geerligs L J and Dekker C 1997 Individual single-wall carbon nanotubes as quantum wires Nature 386 474
9. Postma H W C, Teepen T, Yao Z, Grifoni M and Dekker C 2001 Carbon nanotube single-electron transistors at room temperature Science 293 76
10. Nardelli M B 1999 Electronic transport in extended systems: application to carbon nanotubes Phys. Rev. B 60 7828
11. Rosenblatt S, Yaish Y, Park J, Gore J, Sazonova V and McEuen P L 2002 High performance electrolyte-gated carbon nanotube transistors Nano Lett. 2 869
12. Lin-Chung P J and Rajagopal A K 2002 Green's function theory of electrical and thermal transport in single-wall carbon nanotubes Phys. Rev. B 65 113408
13. McEuen P L and Park J Y 2004 Electron transport in single-walled carbon nanotubes MRS Bull. 29 272
14. Ulrich J, Esrail D, Pontius W, Venkataraman L, Millar D and Doerrer L H 2006 Variability of conductance in molecular junctions J. Phys. Chem. 110 2462
15. Venkataraman L, Klare J E, Tam I W, Nuckolls C, Hybertsen M S and Steigerwald M L 2006 Single-molecule circuits with well-defined molecular conductance Nano Lett. 6 458
16. Reimers J R, Cai Z-L, Bilic A and Hush N S 2003 The appropriateness of density-functional theory for the calculation of molecular electronics properties Ann. New York Acad. Sci. 1006 235-51
17. Evers F, Weigend F and Koentopp M 2004 The conductance of molecular wires and DFT based transport calculations Phys. Rev. B 69 25411
18. Arnold A, Weigend F and Evers F 2007 Quantum chemistry calculations for molecules coupled to reservoirs: formalism, implementation, and application to benzenedithiol J. Chem. Phys. 126 174101
19. Koentopp M, Burke K and Evers F 2006 Zero-bias molecular electronics: exchange-correlation corrections to Landauer's formula Phys. Rev. B 73 121403 (Rapid comm.)
20. Sai N, Zwolak M, Vignale G and Di Ventra M 2005 Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems Phys. Rev. Lett. 94 186810
21. Landauer R 1957 Spatial variation of currents and fields due to localized scatterers in metallic conduction IBM J. Res. Dev. 1 223
22. Landauer R 1970 Electrical resistance of disordered one-dimensional lattices Phil. Mag. 21 172
23. Büttiker M, Imry Y, Landauer R and Pinhas S 1985 Generalized many-channel conductance formula with application to small rings Phys. Rev. B 31 6207
24. Becke A D 1986 J. Chem. Phys. 84 4524
25. Meir Y and Wingreen N S 1992 Landauer formula for the current through an interacting electron region Phys. Rev. Lett. 68 2512
26. Xue Y Q, Datta S and Ratner M A 2002 First-principles based matrix Green's function approach to molecular electronic devices: general formalism Chem. Phys. 281 151
27. Brandbyge M, Mozos J-L, Ordejon P, Taylor J and Stokbro K 2002 Density functional method for nonequilibrium electron transport Phys. Rev. B 65 165401
28. Fisher D S and Lee P A 1981 Relation between conductivity and transmission matrix Phys. Rev. B 23 6851
29. Baranger H U and Stone A D 1989 Electrical linear-response theory in an arbitrary magnetic field: a new Fermi-surface formation Phys. Rev. B 40 8169
30. Evers F, Weigend F and Koentopp M 2003 Coherent transport through a molecular wire: DFT calculation Physica E 18 255
31. Di Ventra M, Pantelides S T and Lang N D 2000 First-principles calculation of transport properties of a molecular device Phys. Rev. Lett. 84 979
32. Di Ventra M, Pantelides S T and Lang N D 2000 The benzene molecule as a molecular resonant-tunneling transistor Appl. Phys. Lett. 76 3448
33. Di Ventra M, Pantelides S T and Lang N D 2002 Current-induced forces in molecular wires Phys. Rev. Lett. 88 046801
34. Stokbro K, Taylor J, Brandbyge M, Mosoz J-L and Ordejon P 2003 Theoretical study of the nonlinear conductance of di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds Comput. Mater. Sci. 27 151
35. Emberly E and Kirczenow G 2001 Comment on first-principles calculation of transport properties of a molecular device Phys. Rev. Lett. 87 269701
36. Damle P S, Ghosh A W and Datta S 2001 Unified description of molecular conduction: from molecules to metallic wires Phys. Rev. B 64 201403
37. Ke S H, Baranger H U and Yang W 2004 Electron transport through molecules: self-consistent and non-self-consistent approaches Phys. Rev. B 70 085410
38. Baer R and Neuhauser D 2003 Ab initio electrical conductance of a molecular wire Int. J. Quantum Chem. 91 524
39. 60 molecule from first principles Phys. Rev. B 72 125424
40. Thygesen K S and Jacobsen K W 2005 Conduction mechanism in a molecular hydrogen contact Phys. Rev. Lett. 94 036807
41. Sergueev N, Roubtsov D and Guo H 2005 Ab initio analysis of electron-phonon coupling in molecular devices Phys. Rev. Lett. 95 146803
42. Bratkovsky A M and Kornilovitch P E 2003 Effects of gating and contact geometry on current through conjugated molecules covalently bonded to electrodes Phys. Rev. B 67 115307
43. Faleev S V, Léonard F, Stewart D A and van Schilfgaarde M 2005 Ab initio tight-binding LMTO method for nonequilibrium electron transport in nanosystems Phys. Rev. B. 71 195422
44. Solomon G C, Reimers J R and Hush N S 2004 Single molecule conductivity: the role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches J. Chem. Phys. 121 6615
45. Garcia-Suarez V M, Kostyrko T, Bailey S, Lambert C and Bulka B R 2006 Study of transport properties of a molecular junction as a function of distance between the leads Preprint cond-mat/0610321 v1
46. Grigoriev A, Sköldberg J and Wendin G 2006 Critical roles of metal-molecule contacts in electron transport through molecular-wire junctions Phys. Rev. B 74 045401
47. Kondo H, Kino H, Nara J, Ozaki T and Ohno T 2006 Contact-structure dependence of transport properties of a single organic molecule between Au electrodes Phys. Rev. B 73 235323
48. Solomon G C, Gagliardi A, Pecchia A, Frauenheim T, Di Carlo A, Reimers J R and Hush N S 2006 Molecular origins of conduction channels observed in shot-noise measurements Nano Lett. 6 2431
49. Ke S-H, Baranger H U and Yang W 2005 Contact atomic structure and electron transport through molecules J. Chem. Phys. 122 074704
50. Ke S-H, Baranger H U and Yang W 2005 Models of electrodes and contacts in molecular electronics J. Chem. Phys. 123 114701
51. Piccinin S, Gebauer R, Burke K and Car R 2008 Theoretical modeling of electronic transport in molecular devices in preparation
52. Frederiksen T, Brandbyge M, Lorente N and Jauho A P 2004 Inelastic scattering and local heating in atomic gold wires Phys. Rev. Lett. 93 256601
53. Chen Y-C, Zwolak M and Di Ventra M 2004 Inelastic current-voltage characteristics of atomic and molecular junctions Nano Lett. 4 1709
54. Jiang F, Zhou Y X, Chen H, Note R, Mizuseki H and Kawazoe Y 2006 First-principles study of phenyl ethylene oligomers as current-switch Preprint cond-mat/0601687
55. Zhang C, Du M H, Cheng H P, Zhang X G, Roitberg A E and Krause J L 2004 Coherent electron transport through an azobenzene molecule: a light-driven molecular switch Phys. Rev. Lett. 92 158301
56. Deng W-Q, Müller R P and Goddard W A 2004 Mechanism of the Stoddart-Heath bistable rotaxane molecular switch J. Am. Chem. Soc. 126 13562
57. Kornilovitch P E, Bratkovsky A M and Williams R S 2002 Bistable molecular conductors with a field-switchable dipole group Phys. Rev. B 66 245413
58. Gosh A W, Rakshit T and Datta S 2004 Gating of a molecular transistor: electrostatic and conformational Nano Lett. 4 565
59. Xue Y and Ratner M A 2003 Microscopic study of electrical transport through individual molecules with metallic contacts. I. Band lineup, voltage drop, and high-field transport Phys. Rev. B 68 115406
60. Müller K H 2006 Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules Phys. Rev. B 73 45403
61. Basch H and Ratner M A 2003 Binding at molecule/gold transport interfaces. I. Geometry and bonding J. Chem. Phys. 119 11926
62. Hou S, Zhang J, Li R, Ning J, Han R, Shen Z, Zhao X, Xue Z and Wu Q 2005 First-principles calculation of the conductance of a single 4,4 bipyridine molecule Nanotechnology 16 239
63. Ke S H, Barranger H U and Yang W T 2005 Electron transport through molecules: gate-induced polarization and potential shift Phys. Rev. B 71 113401
64. Fiolhais C, Noguiera F and Marques M A L (ed) 2006 A Primer in Density Functional Theory 1st edn (Heidelberg: Springer)
65. Romeike C, Wegewijs M R, Hofstetter W and Schoeller H 2006 Quantum-tunneling-induced Kondo effect in single molecular magnets Phys. Rev. Lett. 96 196601
66. Hettler M, Wegewijs M, Wenzel W and Schoeller H 2003 Current collapse in tunneling transport through benzene Phys. Rev. Lett. 90 076805
67. Hettler M and Schoeller H 2002 Nonlinear transport through a nanoscale molecule Ann. New York Acad. Sci. 960 62
68. Toher C, Filippetti A, Sanvito S and Burke K 2005 Self-interaction errors in density functional calculations of electronic transport Phys. Rev. Lett. 95 146402
69. Toher C and Sanvito S 2007 Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport Phys. Rev. Lett. 99 056801
70. Delaney P and Greer J C 2004 Correlated electron transport in molecular electronics Phys. Rev. Lett. 93 036805
71. Pecchia A, Di Carlo A, Gagliardi A, Niehaus T A and Frauenheim T 2005 Atomistic simulation of the electronic transport in organic nanostructures: electron-phonon and electron-electron interactions J. Comput. Electron. 4 1569
72. Thygesen K S and Rubio A 2007 Nonequilibrium GW approach to quantum transport in nano-scale contacts J. Chem. Phys. 126 091101
73. van Faassen M, de Boeij P L, van Leeuwen R, Berger J A and Snijders J G 2002 Ultranonlocality in time-dependent current-density-functional theory: application to conjugated polymers Phys. Rev. Lett. 88 186401
74. Burke K, Car R and Gebauer R 2005 Density functional theory of the electrical conductivity of molecular devices Phys. Rev. Lett. 94 146803
75. Stefanucci G and Almbladh C-O 2004 Time-dependent partition-free approach in resonant tunneling systems Phys. Rev. B 69 195318
76. Stefanucci G and Almbladh C-O 2004 Time-dependent transport in fully interacting resonant tunneling systems: an exact formulation based on TDDFT Europhys. Lett. 67 14
77. Stefanucci G and Almbladh C-O 2006 An exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green's functions J. Phys.: Conf. Ser. 35 17
78. Di Ventra M and Todorov T N 2004 Transport in nanoscale systems: the microcanonical versus grand-canonical picture J. Phys.: Condens. Matter 16 8025
79. KE S-H, Baranger H U and Yang W 2006 The dramatic role of the exchange-correlation potential in ab initio electron transport calculations Preprint cond-mat/0609637
80. Reily Rocha A and Sanvito S 2004 Asymmetric I-V characteristics and magnetoresistance in magnetic point contacts Phys. Rev. B 70 094406
81. Umrigar C J and Gonze X 1993 Comparison of approximate and exact density functionals: a quantum Monte Carlo study High Performance Computing and its Application to the Physical Sciences, Proc. Mardi Gras 1993 Conf. ed D A Browne et al (Singapore: World Scientific)
82. Hohenberg P and Kohn W 1964 Inhomogeneous electron gas Phys. Rev. B 136 864
83. Kohn W and Sham L J 1965 Self-consistent equations including exchange and correlation effects Phys. Rev. A 140 1133
84. Perdew J P, Parr R G, Levy M and Balduz J L Jr 1982 Density-functional theory for fractional particle number: derivative discontinuities of the energy Phys. Rev. Lett. 49 1691
85. Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865
86. Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396 (erratum)
87. Becke A D 1993 Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 5648
88. Perdew J P, Ernzerhof M and Burke K 1996 Rationale for mixing exact exchange with density functional approximations J. Chem. Phys. 105 9982
89. Perdew J P and Zunger A 1981 Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B 23 5048
90. Grabo T, Kreibich T, Kurth S and Gross E K U 1998 Orbital functionals in density functional theory: the optimized effective potential method Strong Coulomb Correlations in Electronic Structure: Beyond the Local Density Approximation ed V I Anisimov (Tokyo: Gordon and Breach)
91. Burke K, Werschnik J and Gross E K U 2005 Time-dependent density functional theory: past, present, and future J. Chem. Phys. 123 062206
92. Runge E and Gross E K U 1984 Density-functional theory for time-dependent systems Phys. Rev. Lett. 52 997
93. Mahan G D 1990 Many-Particle Physics 2nd edn (New York: Plenum)
94. Gross E K U and Kohn W 1985 Local density-functional theory of frequency-dependent linear response Phys. Rev. Lett. 55 2850
95. Gross E K U and Kohn W 1986 Phys. Rev. Lett. 57 923 (erratum)
96. Casida M E 1996 Time-dependent density functional response theory of molecular systems: theory, computational methods, and functionals Recent Developments and Applications in Density Functional Theory ed J M Seminario (Amsterdam: Elsevier)
97. Appel H, Gross E K U and Burke K 2003 Excitations in time-dependent density-functional theory Phys. Rev. Lett. 90 043005
98. van Faassen M and Burke K 2006 The quantum defect: the true measure of TDDFT results for atoms J. Chem. Phys. 124 094102
99. Drake G W F 1996 High precision calculations for helium Atomic, Molecular, and Optical Physics Handbook ed G W F Drake (Woodbury, NY: AIP Press) p154
100. Furche F and Rappoport D 2005 Density functional methods for excited states: equilibrium structure and excited spectra Computational Photochemistry ed M Olivucci (Amsterdam: Elsevier)
101. Vasiliev I, üt S and Chelikowsky J R 2002 First-principles density-functional calculations for optical spectra of clusters and nanocrystals Phys. Rev. B 65 115416
102. Petersilka M, Gossmann U J and Gross E K U 1996 Excitation energies from time-dependent density-functional theory Phys. Rev. Lett. 76 1212
103. Maitra N T, Zhang F, Cave R J and Burke K 2004 Double excitations in time-dependent density functional theory linear response J. Chem. Phys. 120 5932
104. Maitra N T and Tempel D G 2006 Long-range excitations in time-dependent density functional theory J. Chem. Phys. 125 184111
105. de Boeij P L, Kootstra F, Berger J A, van Leeuwen R and Snijders J G 2001 Current density functional theory for optical spectra: a polarization functional J. Chem. Phys. 115 1995
106. Vignale G and Kohn W 1996 Current-dependent exchange-correlation potential for dynamical linear response theory Phys. Rev. Lett. 77 2037
107. Marques M A L, Ullrich C, Nogueira P, Rubio A, Burke K and Gross E K U (ed) 2006 Time-Dependent Density Functional Theory (Springer Lecture Notes in Physics vol 706) (Berlin: Springer)
108. Maitra N T, Souza I and Burke K 2003 Current-density functional theory of the response of solids Phys. Rev. B 68 045109
109. van Faassen M and de Boeij P L 2004 Excitation energies of π-conjugated oligomers within time-dependent current-density-functional theory J. Chem. Phys. 121 10707
110. van Faassen M and de Boeij P L 2004 J. Chem. Phys. 121 7035 (erratum)
111. van Faassen M and de Boeij P L 2004 Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional J. Chem. Phys. 120 8353
112. Ullrich C A and Burke K 2004 Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation J. Chem. Phys. 121 28
113. Ullrich C A and Vignale G 2002 Time-dependent current-density-functional theory for the linear response of weakly disordered systems Phys. Rev. B 65 245102
114. Kamenev A and Kohn W 2001 Landauer conductance without two chemical potentials Phys. Rev. B 63 155304
115. Bokes P, Jung J and Godby R W 2006 Quantum conductance of homogeneous and inhomogeneous interacting electron systems Preprint cond-mat/0604317
116. Bokes P, Jung J and Godby R W 2007 Ab initio formulation of the four-point conductance of interacting electronic systems Phys. Rev. B 76 125433
117. Jung J, Bokes P and Godby R W 2007 Treatment of electron viscosity in quantum conductance Preprint 0706.0140
118. Prodan E and Car R 2007 DC conductance of molecular wires Phys. Rev. B 79 115102
119. van Faassen M, de Boeij P L, van Leeuwen R, Berger J A and Snijders J G 2003 Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers J. Chem. Phys. 118 1044
120. Maitra N T and Burke K 2001 Demonstration of initial-state dependence in time-dependent density functional theory Phys. Rev. A 63 042501
121. Maitra N T and Burke K 2001 Phys. Rev. A 64 039901 (erratum)
122. Kohn W and Luttinger J M 1957 Quantum theory of electrical transport phenomena Phys. Rev. 108 590
123. Cohen-Tannoudji C, Dupont-Roc J and Grynberg G 1992 Atom-photon Interactions: Basic Processes and Applications (New York: Wiley)
124. Gebauer R, Piccinin S and Car R 2005 Quantum collision current in electronic circuits ChemPhysChem 6 1727
125. Piccinin S 2006 Theoretical modeling of electronic transport in molecular devices PhD Thesis Princeton University
126. Stefanucci G, Kurth S, Gross E K U and Rubio A 2007 Time-dependent transport phenomena Molecular Electronics: Analysis, Design, and Simulation (Elsevier Series on Theoretical Computational Chemistry 17) ed J Seminario pp247-84
127. Kurth S, Stefanucci G, Almbladh C-O, Rubio A and Gross E K U 2005 Time-dependent quantum transport: a practical scheme using density functional theory Phys. Rev. B 72 035308
128. Stefanucci G 2007 Bound states in ab initio approaches to quantum transport: a time-dependent formulation Phys. Rev. B 75 1195115
129. Verdozzi C, Stefanucci G and Almbladh C-O 2006 Classical nuclear motion in quantum transport Phys. Rev. Lett. 97 046603