Mixed quantum-classical simulations of charge transport in organic materials: Numerical benchmark of the Su-Schrieffer-Heeger model

Journal of Chemical Physics

Volumn 134, Issue 24, 2011, Pages

  Wang, Linjun ^a   Beljonne, David ^a   Chen, Liping ^b   Shi, Qiang ^b  

^a UNIVERSITY OF MONS   (Belgium)

^b INSTITUTE OF CHEMISTRY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATTRACTIVE STRATEGIES; CHARGE DYNAMICS; CHARGE-CARRIER MOBILITY; DIFFUSION PROPERTIES; ELECTRON PHONON COUPLINGS; ELECTRONIC HAMILTONIAN; GEOMETRIC CONFIGURATIONS; HYBRID APPROACH; INITIAL CONDITIONS; LARGE SIZES; MIXED QUANTUM-CLASSICAL DYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; NUCLEAR DYNAMICS; NUCLEAR MOTIONS; NUMERICAL BENCHMARK; ON THE FLIES; ORGANIC MATERIALS; QUANTUM CARRIERS; QUANTUM-CHEMICAL CALCULATION; QUANTUM-CLASSICAL; ROOM TEMPERATURE; SU SCHRIEFFER HEEGER MODEL; TIME EVOLUTIONS;

CARRIER MOBILITY; COMPUTER SIMULATION; DYNAMICS; HAMILTONIANS; MATERIALS PROPERTIES; MOLECULAR CRYSTALS; MOLECULAR DYNAMICS; PHONONS; TRANSPORT PROPERTIES;

QUANTUM CHEMISTRY;

EID: 79960171264     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3604561     Document Type: Article

References (34)

1. Y. Shirota and H. Kageyama, Chem. Rev. 107, 953 (2007). 10.1021/cr050143+ (Pubitemid 46744778)
2. J.-L. Brédas, D. Beljonne, V. Coropceanu, and J. Cornil, Chem. Rev. 104, 4971 (2004). 10.1021/cr040084k
3. V. Coropceanu, J. Cornil, D. A. da Silva Filho, Y. Olivier, R. Silbey, and J.-L. Brédas, Chem. Rev. 107, 926 (2007). 10.1021/cr050140x (Pubitemid 46736532)
4. L. J. Wang, G. J. Nan, X. D. Yang, Q. Peng, Q. K. Li, and Z. Shuai, Chem. Soc. Rev. 39, 423 (2010). 10.1039/b816406c
5. K. Hannewald, V. M. Stojanovi, J. M. T. Schellekens, P. A. Bobbert, G. Kresse, and J. Hafner, Phys. Rev. B 69, 075211 (2004). 10.1103/PhysRevB.69. 075211
6. A. Troisi and G. Orlandi, J. Phys. Chem. A 110, 4065 (2006). 10.1021/jp055432g
7. L. J. Wang, Q. Peng, Q. K. Li, and Z. Shuai, J. Chem. Phys. 127, 044506 (2007). 10.1063/1.2751191 (Pubitemid 47192064)
8. L. J. Wang, Q. K. Li, and Z. Shuai, J. Chem. Phys. 128, 194706 (2008). 10.1063/1.2918276 (Pubitemid 351733993)
9. T. Holstein, Ann. Phys. (NY) 8, 343 (1959). 10.1016/0003-4916(59)90003-X
10. K. Hannewald and P. A. Bobbert, Appl. Phys. Lett. 85, 1535 (2004). 10.1063/1.1776335
11. W. P. Su, J. R. Schrieffer, and A. J. Heeger, Phys. Rev. Lett. 42, 1698 (1979). 10.1103/PhysRevLett.42.1698
12. A. Troisi and G. Orlandi, Phys. Rev. Lett. 96, 086601 (2006). 10.1103/PhysRevLett.96.086601 (Pubitemid 43334274)
13. A. Troisi, D. Cheung, and D. Andrienko, Phys. Rev. Lett. 102, 116602 (2009). 10.1103/PhysRevLett.102.116602
14. A. Troisi, J. Chem. Phys. 134, 034702 (2011). 10.1063/1.3524314
15. M. Hultell and S. Stafstrm, Chem. Phys. Lett. 428, 446 (2006). 10.1016/j.cplett.2006.07.042 (Pubitemid 44301078)
16. D. Wang, L. P. Chen, R. H. Zheng, L. J. Wang, and Q. Shi, J. Chem. Phys. 132, 081101 (2010). 10.1063/1.3328107
17. L. J. Wang, Q. K. Li, Z. Shuai, L. P. Chen, and Q. Shi, Phys. Chem. Chem. Phys. 12, 3309 (2010). 10.1039/b913183c
18. J. C. Tully, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. Berne, G. Ciccotti, and, D. F. Coker, (World Scientific, Singapore, 1998).
19. F. A. Bornemann, P. Nettesheim, and C. Schtte, J. Chem. Phys. 105, 1074 (1996). 10.1063/1.471952
20. O. V. Prezhdo and V. V. Kisil, Phys. Rev. A 56, 162 (1997). 10.1103/PhysRevA.56.162
21. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, in Numerical Recipes, 2nd ed. (Cambridge University Press, Cambridge, England, 1992).
22. A. Einstein, Ann. Phys. 17, 549 (1905). 10.1002/andp.19053220806
23. M. von Smoluchowski, Ann. Phys. 21, 756 (1906). 10.1002/andp.19063261405
24. kl with even sum indices will be always zero when the number of investigated molecules is even or very large.
25. See supplementary material at http://dx.doi.org/10.1063/1.3604561 E-JCPSA6-134-029125 for details in Tables S1 and S2.
26. A. R. Murphy and J. M. J. Fréchet, Chem. Rev. 107, 1066 (2007). 10.1021/cr0501386 (Pubitemid 46736534)
27. C. Reese and Z. Bao, Mater. Today 10, 20 (2007). 10.1016/S1369-7021(07) 70016-0 (Pubitemid 46329549)
28. V. Podzorov, E. Menard, A. Borissov, V. Kiryukhin, J. A. Rogers, and M. E. Gershenson, Phys. Rev. Lett. 93, 086602 (2004). 10.1103/PhysRevLett.93.086602
29. E. Rabani, S. A. Egorov, and B. J. Berne, J. Phys. Chem. A 103, 9539 (1999). 10.1021/jp992189a
30. S. A. Egorov, E. Rabani, and B. J. Berne, J. Phys. Chem. B 103, 10978 (1999). 10.1021/jp9921349
31. R. K. Preston and J. C. Tully, J. Chem. Phys. 55, 562 (1971). 10.1063/1.1675788
32. R. Kubo, Adv. Chem. Phys. 15, 101 (1969). 10.1002/SERIES2007
33. R. Kubo, J. Math. Phys. 4, 174 (1963). 10.1063/1.1703941
34. V. M. Kenkre and P. Reineker, in Exciton Dynamics in Molecular Crystals and Aggregates (Springer-Verlag, Berlin, 1982).