Multideterminant assessment of mean-field methods for the description of electron transfer in the weak-coupling regime

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 8, 2009, Pages

  Geskin, V ^a   Stadler, R ^b   Cornil, J ^a  

^a UNIVERSITY OF MONS   (Belgium)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70349446151     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.085411     Document Type: Article

References (71)

1. Introducing Molecular Electronics, Lecture Notes in Physics Vol. 680, edited by, G. Cuniberi, G. Fagas, and, K. Richter, (Springer, New York, 2005).
2. S. M. Lindsay and M. A. Ratner, Adv. Mater. 19, 23 (2007). 10.1002/adma.200601140
3. L. P. Kouwenhoven, D. G. Austing, and S. Tarucha, Rep. Prog. Phys. 64, 701 (2001). 10.1088/0034-4885/64/6/201
4. S. Kubatkin, A. Danilov, M. Hjort, J. Cornil, J. L. Brédas, N. Stuhr-Hansen, P. Hedegård, and T. Bjørnholm, Nature (London) 425, 698 (2003) 10.1038/nature02010
5. A. Danilov, S. Kubatkin, S. Kafanov, P. Hedegård, N. Stuhr-Hansen, K. Moth-Poulsen, and T. Bjørnholm, Nano Lett. 8, 1 (2008). 10.1021/nl071228o
6. A. Nitzan and A. Ratner, Science 300, 1384 (2003). 10.1126/science. 1081572
7. M. Brandbyge, J. L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002). 10.1103/PhysRevB.65.165401
8. Y. Xue, S. Datta, and M. A. Ratner, Chem. Phys. 281, 151 (2002). 10.1016/S0301-0104(02)00446-9
9. A. R. Rocha, V. M. Garcia-Suarez, S. W. Baily, C. J. Lambert, J. Ferrer, and S. Sanvito, Nature Mater. 4, 335 (2005). 10.1038/nmat1349
10. K. S. Thygesen and K. W. Jacobsen, Chem. Phys. 319, 111 (2005). 10.1016/j.chemphys.2005.05.032
11. S. Datta, Quantum Transport: Atom to Transistor (Cambridge University Press, Cambridge, England, 2005)
12. arXiv:cond-mat/0603034 (unpublished)
13. B. Muralidharan, A. W. Ghosh, and S. Datta, Phys. Rev. B 73, 155410 (2006) 10.1103/PhysRevB.73.155410
14. B. Muralidharan, A. W. Ghosh, and S. Datta, Mol. Simul. 32, 751 (2006) 10.1080/08927020600943923
15. B. Muralidharan, A. W. Ghosh, S. K. Pati, and S. Datta, IEEE Trans. Nanotechnol. 6, 536 (2007). 10.1109/TNANO.2007.898605
16. P. Delaney and J. C. Greer, Phys. Rev. Lett. 93, 036805 (2004). 10.1103/PhysRevLett.93.036805
17. J. Gräfenstein and D. Cremer, Mol. Phys. 103, 279 (2005). 10.1080/00268970512331318858
18. Q. Wu, C. L. Cheng, and T. Van Voorhis, J. Chem. Phys. 127, 164119 (2007). 10.1063/1.2800022
19. J. J. Palacios, Phys. Rev. B 72, 125424 (2005). 10.1103/PhysRevB.72. 125424
20. I. Yanov, Y. Kholod, J. Leszczynski, and J. J. Palacios, Chem. Phys. Lett. 445, 238 (2007). 10.1016/j.cplett.2007.07.084
21. H. Wang and Garnet Kin-Lic Chan, Phys. Rev. B 76, 193310 (2007). 10.1103/PhysRevB.76.193310
22. S. H. Ke, H. U. Baranger, and W. Yang, J. Chem. Phys. 126, 201102 (2007). 10.1063/1.2743004
23. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, J. Chem. Phys. 107, 5007 (1997). 10.1063/1.474864
24. N. C. Handy and A. J. Cohen Mol. Phys. 99, 403 (2001). 10.1080/00268970010018431
25. D. Cremer, Mol. Phys. 99, 1899 (2001). 10.1080/00268970110083564
26. V. Polo, E. Kraka, and D. Cremer, Theor. Chem. Acc. 107, 291 (2002). 10.1007/s00214-002-0331-4
27. A. J. Cohen, P. Mori-Sanchez, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
28. M. Fuchs, Y. M. Niquet, X. Gonze, and K. Burke, J. Chem. Phys. 122, 094116 (2005). 10.1063/1.1858371
29. W. R. Frensley, Rev. Mod. Phys. 62, 745 (1990). 10.1103/RevModPhys.62.745
30. R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957). 10.1143/JPSJ.12.570
31. R. Landauer, IBM J. Res. Dev. 1, 233 (1957)
32. R. Landauer, Philos. Mag. 21, 863 (1970). 10.1080/14786437008238472
33. Y. Meir and N. S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992). 10.1103/PhysRevLett.68.2512
34. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
35. R. Stadler, V. Geskin, and J. Cornil, Phys. Rev. B 78, 113402 (2008). 10.1103/PhysRevB.78.113402
36. R. Stadler, V. Geskin, and J. Cornil, Phys. Rev. B 79, 113408 (2009). 10.1103/PhysRevB.79.113408
37. R. C. Ashoori, H. L. Stormer, J. S. Weiner, L. N. Pfeiffer, S. J. Pearton, K. W. Baldwin, and K. W. West, Phys. Rev. Lett. 68, 3088 (1992) 10.1103/PhysRevLett.68.3088
38. R. C. Ashoori, H. L. Stormer, J. S. Weiner, L. N. Pfeiffer, K. W. Baldwin, and K. W. West, Phys. Rev. Lett. 71, 613 (1993). 10.1103/PhysRevLett. 71.613
39. M. Büttiker and C. A. Stafford, Phys. Rev. Lett. 76, 495 (1996). 10.1103/PhysRevLett.76.495
40. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985). 10.1021/ja00299a024
41. AMPAC, Version 8, Semichem, Inc., 2004, www.semichem.com
42. GAUSSIAN 98, Revision A.11.3, Gaussian, Inc., Pittsburgh PA, 2002, www.gaussian.com
43. H. Chermette, J. Ciofini, F. Mariotti, and C. Daul, J. Chem. Phys. 114, 1447 (2001). 10.1063/1.1332989
44. J. Gräfenstein, E. Kraka, and D. Cremer, J. Chem. Phys. 120, 524 (2004). 10.1063/1.1630017
45. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover Publications, Inc., Mineola, NY, 1996).
46. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955). 10.1063/1.1740588
47. A. C. Hurley, Electron Correlation in Small Molecules (Academic Press, London, 1976).
48. D. K. W. Mok, R. Neumann, and N. C. Handy, J. Phys. Chem. 100, 6225 (1996). 10.1021/jp9528020
49. P. Fulde, Electron Correlations in Molecules and Solids, 3rd ed. (Springer, New York, 2002), Appendix D.
50. A. Goker, F. Goyer, and M. Ernzerhof, J. Chem. Phys. 129, 194901 (2008). 10.1063/1.3013815
51. C. W. Bauschlicher and S. R. Langhoff, J. Chem. Phys. 89, 4246 (1988). 10.1063/1.455702
52. M. Hanrath, Mol. Phys. 106, 1949 (2008). 10.1080/00268970802395120
53. A. Aviram and M. A. Ratner, Chem. Phys. Lett. 29, 277 (1974). 10.1016/0009-2614(74)85031-1
54. I. Avilov, V. Geskin, and J. Cornil, Adv. Funct. Mater. 19, 624 (2009). 10.1002/adfm.200800632
55. webbook.nist.gov/chemistry, and references therein.
56. C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. 95, 146402 (2005). 10.1103/PhysRevLett.95.146402
57. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
58. C. Toher and S. Sanvito, Phys. Rev. B 77, 155402 (2008). 10.1103/PhysRevB.77.155402
59. J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995). 10.1103/PhysRevA.51.4531
60. J. Gräfenstein, E. Kraka, and D. Cremer, Phys. Chem. Chem. Phys. 6, 1096 (2004). 10.1039/b311840a
61. J. Gräfenstein and D. Cremer, Phys. Chem. Chem. Phys. 2, 2091 (2000). 10.1039/a909905k
62. J. Gräfenstein, E. Kraka, M. Filatov, and D. Cremer, Int. J. Mol. Sci. 3, 360 (2002). 10.3390/i3040360
63. R. Stadler, V. Geskin, and J. Cornil, Adv. Funct. Mater. 18, 1119 (2008). 10.1002/adfm.200701209
64. R. Stadler, V. Geskin, and J. Cornil, J. Phys.: Condens. Matter 20, 374105 (2008). 10.1088/0953-8984/20/37/374105
65. J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005) 10.1063/1.1926272
66. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Angyan, J. Chem. Phys. 124, 154709 (2006) 10.1063/1.2187006
67. M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys.: Condens. Matter 20, 064201 (2008). 10.1088/0953-8984/20/6/064201
68. W. Kohn, Phys. Rev. B 33, 4331 (R) (1986). 10.1103/PhysRevB.33.4331
69. K. Capelle, M. Borgh, K. Kärkkäinen, and S. M. Reimann, Phys. Rev. Lett. 99, 010402 (2007). 10.1103/PhysRevLett.99.010402
70. J. D. Sau, J. B. Neaton, H. J. Choi, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 101, 026804 (2008). 10.1103/PhysRevLett.101.026804
71. Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 024502 (2005). 10.1103/PhysRevA.72.024502