A self-consistent tight binding model for hydrocarbon systems: Application to quantum transport simulation

Journal of Physics Condensed Matter

Volumn 16, Issue 39, 2004, Pages 6851-6866

  Areshkin, D A ^a   Shenderova, O A ^a   Schall, J D ^a   Adiga, S P ^a   Brenner, D W ^a  

^a North Carolina State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CARBON; CHARGE TRANSFER; CHEMICAL BONDS; COMPUTER SIMULATION; CURRENT DENSITY; EIGENVALUES AND EIGENFUNCTIONS; ELASTICITY; HAMILTONIANS; HYDROCARBONS; RESONANT TUNNELING;

HYDROCARBON SYSTEMS; LINEAR EXPANSION; PARAMETERIZATION; QUANTUM TRANSPORT;

QUANTUM THEORY;

EID: 5744228507     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/16/39/018     Document Type: Article

References (28)

1. 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
2. Datta S 2000 Nanoscale device modeling: the Green's function method Superlatt. Microstruct. 28 253
3. Todorov T N 2002 Tight-binding simulation of current carrying nanostructures J. Phys,: Condens. Matter 14 3049
4. Roland C, Nardelli M B, Wang J and Guo H 2000 Dynamic conductance of carbon nanotubes Phys. Rev. Lett. 84 2921
5. Bernholc J et al 2000 Large-scale applications of real-space multigrid methods to surfaces, nanotubes, and quantum transport Phys. Status Solidi b 217 685
6. Derosa P A and Seminario J M 2000 Electron transport through single molecules: scattering treatment using density functional and Green function theories J. Chem. Phys. 105 471
7. Damle P, Ghosh A W and Datta S 2002 First-principles analysis of molecular conduction using quantum chemistry software Chem. Phys. 281 171
8. Aviram A and Ratner M (ed) 1998 Ann. New York Acad. Sci. (Special issue on Molecular Electronics: Science and Technology)
9. Areshkin D A, Shenderova O A, Schall J D and Brenner D W 2003 Convergence acceleration scheme for self-consistent orthogonal-basis-set electronic structure methods Mol. Simul. 29 269
10. Broyden C G 1965 A class of methods for solving nonlinear simultaneous equations Math. Comput. 19 577
11. Pulay P 1982 Improved SCF convergence acceleration J. Comput. Chem. 3 556
12. Tang M S, Wang C Z, Chan C T and Ho K M 1996 Phys. Rev. B 53 979 Tang M S, Wang C Z, Chan C T and Ho K M 1996 Phys. Rev. B 54 10982
13. Tang M S, Wang C Z, Chan C T and Ho K M 1996 Phys. Rev. B 53 979 Tang M S, Wang C Z, Chan C T and Ho K M 1996 Phys. Rev. B 54 10982
14. For a review, see Goringe C M, Bowler D R and Hernandez E 1997 Rep. Prog. Phys. 60 1447
15. Xu C H, Wang C Z, Chan C T and Ho K M 1992 J. Phys.: Condens. Matter 4 6047
16. Sankey O F and Niklewski D J 1989 Phys. Rev. B 40 3979
17. Porezag D, Frauenheim Th, Köhler Th, Seifert G and Kaschner R 1995 Phys. Rev. B 51 12947
18. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, Suhai S and Seifert G 1998 Phys. Rev. B 58 7260
19. Frauenheim T, Seifert G, Elstner M, Hajnal Z, Jungnickel G, Porezag D, Suhai S and Scholz R 2000 Phys. Status Solidi b 217 41
20. Sternberg M, Galli G and Frauenheim T 1999 Comput. Phys. Commun. 118 200
21. Tsai M-H, Sankey O F and Dow D 1992 Phys. Rev. B 46 10464
22. Halley J W, Michalewicz M T and Tit N 1990 Phys. Rev. B 41 10165
23. Yu N and Halley J W 1995 Phys. Rev. B 51 4768
24. Zhuang M and Halley J W 2001 Phys. Rev. B 64 024413
25. Esfarjani K and Kawazoe Y 1998 J. Phys.: Condens. Matter 10 8257
26. Davidson B N and Pickett W E 1994 Phys. Rev. B 49 11253
27. Ristein J 2000 Diamond Relat. Mater. 9 1129
28. Rutter M J and Robertson J 1998 Phys. Rev. B 57 9241