Correlated ab initio electron propagators in the study of molecular wires

International Journal of Quantum Chemistry

Volumn 106, Issue 15, 2006, Pages 3387-3392

  Dolgounitcheva, O ^a   Zakrzewski, V G ^a   Sterling, Mark R ^a   Kletsov, A ^b   Dahnovsky, Yu ^b   Ortiz, J V ^a  

^a KANSAS STATE UNIVERSITY   (United States)

^b UNIVERSITY OF WYOMING   (United States)

Author keywords

Ab initio; Electron correlation; Molecular wires; Propagators

Indexed keywords

AB INITIO METHODS; ELECTRON CORRELATION; MOLECULAR WIRES; PROPAGATORS;

CHARGE TRANSFER; CORRELATION METHODS; ELECTRONS; GREEN'S FUNCTION; TRANSPORT PROPERTIES;

QUANTUM THEORY;

EID: 33750915028     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21125     Document Type: Conference Paper

References (37)

1. Nitzan, A.; Ratner, M. Science 2003, 300, 1384.
2. Ortiz, J. V. In Computational Chemistry: Reviews of Current Trends; Vol 2; Leszczynski, J., Ed.; World Scientific: Singapore, 1997; p 1.
3. Ortiz, J. V. Adv Quantum Chem 1999, 35, 33.
4. Linderberg, J.; Öhrn, Y. Propagators in Quantum Chemistry; 2nd ed.; John Wiley & Sons: Hoboken, NJ, 2004.
5. Dahnovsky, Yu.; Zakrzewski, V. G.; Kletsov, A.; Ortiz, J. V. J Chem Phys 2005, 123, 184711.
6. Dahnovsky, Yu.; Ortiz, J. V. J Chem Phys 2006, 124, 144114.
7. Xue, Y.; Datta, S.; Ratner, M. A. Chem Phys 2002, 281, 151.
8. Wan, C. C.; Mozos, J. L.; Wang, J. Guo, H. Phys Rev B 1997, 55, 13393.
9. Lang, N. D.; Avouris, Ph. Phys Rev Lett 2000, 84, 358.
10. DiVentra, M.; Pantelides, S. T.; Lang, N. D. Phys Rev Lett 2000, 84, 979.
11. Lang, N. D.; Avouris, Ph. Phys Rev B 2000, 62, 5325.
12. Rashkeev, S. N.; DiVentra, M.; Pantelides, S. T. Phys Rev B 2002, 66, 033301.
13. Tomfohr, J.; Sankey, O. F. J Chem Phys 2004, 120, 1542.
14. Tomfohr, J.; Sankey, O. F. Phys Status Solidi B 2001, 226, 115.
15. Zhang, X.; Fonseca, L.; Demkov, A. A. Phys Status Solidi B 2002, 233, 51.
16. Damle, P.; Gosh, A. W.; Datta, S. Chem Phys 2002, 281, 171.
17. Ke, S. H.; Baranger, H. U.; Yang, W. Phys Rev B 2004, 70, 85410.
18. Seminario, J. M.; Derosa, P. A. J Am Chem Soc 2001, 123, 12418.
19. Derosa, P. A.; Seminario, J. M. J Phys Chem B 2001, 105, 471.
20. Reed, M. A.; Zhou, C.; Muller, C. J.; Burgin, T. P.; Tour, J. M. Science 1997, 278, 252.
21. Park, J.; Pasupathy, A.; Goldsmith, J. I.; Chang, C.; Yalsh, Y.; Petta, J.; Rinkoski, M.; Sethna, J. P.; Abruna, H. D.; McEuen, P. L.; Ralph, D. C. Nature 2002, 417, 722.
22. Liang, W.; Shores, M. P.; Bokrath, M.; Long, J. R.; Park, H. Nature 2002, 417, 725.
23. Vager, Z.; Naaman, R. Chem Phys 2002, 281, 305.
24. Meir, Y.; Wingreen, N. S. Phys Rev Lett 1992, 68, 2512.
25. Jauho, A.-P.; Wingreen, N. S.; Meir, Y. Phys Rev B 1994, 50, 5528.
26. Haug, M.; Jauho, A.-P. Quantum Kinetics in Transport and Optics of Semiconductors; Springer; New York, 1996.
27. Migdal, A. B. Theory of Finite Fermi-Systems and Properties of Atomic Nuclei; Nauka: Moscow, 1983 [in Russian].
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A. Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03; Revision B.03, Gaussian: Pittsburgh, PA, 2003.
29. Gantmakher, F. R. The Theory of Matrices; Chelsea: New York, 1959; Nauka: Moscow, 1988 [in Russian].
30. (a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650;
31. (b) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J Chem Phys 1984, 80, 3265;
32. McLean, A. D.; Chandler, G. S. J Chem Phys 1980, 72, 5639;
33. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J Comp Chem 1983, 4, 294.
34. Figgen, D.; Rauhut, G.; Dolg, M.; Stoll, H. Chem Phys 2005, 311, 227.
35. Becke, A. D. J Chem Phys 1993, 98, 5648.
36. Ortiz, J. V. J Chem Phys 1996, 104, 7599.
37. Ferreira, A. M.; Seabra, G.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. In Quantum-Mechanical Prediction of Thermochemical Data; Cioslowski, J., Ed.; Kluwer: Dordrecht, the netherlands, 2001, p 131.