Correlation effects of πelectrons on the band structures of conjugated polymers using the self-consistent GW approximation with vertex corrections

Journal of Chemical Physics

Volumn 136, Issue 2, 2012, Pages

  Chang, Yao Wen ^a   Jin, Bih Yaw ^a  

^a NATIONAL TAIWAN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; CORRELATION EFFECT; DIELECTRIC FUNCTIONS; DIELECTRIC SCREENING; ELECTRON HOLE; GW APPROXIMATION; HARTREE-FOCK; HARTREE-FOCK EQUATIONS; MANY BODY PERTURBATION THEORY; PARISER-PARR-POPLE MODEL; QUASI PARTICLES; SCREENING PROCESS; SELF ENERGY; SELF-INTERACTION ERROR; TRANS-POLYACETYLENE; VERTEX CORRECTION;

ACETYLENE; CONJUGATED POLYMERS; ELECTRON CORRELATIONS; ELECTRONS; ENERGY GAP; EQUATIONS OF MOTION; MOLECULAR PHYSICS; PERTURBATION TECHNIQUES; POLARIZATION;

HARTREE APPROXIMATION;

POLYMER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

ELECTRONS; MOLECULAR STRUCTURE; POLYMERS; QUANTUM THEORY;

EID: 84855934669     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3675640     Document Type: Article

References (37)

1. A. J. Heeger, Rev. Mod. Phys. 73, 681 (2001). 10.1103/RevModPhys.73.681
2. C. R. Fincher Jr., M. Ozaki, M. Tanaka, D. Peebles, L. Lauchlan, and A. J. Heeger, Phys. Rev. B 20, 1589 (1979). 10.1103/PhysRevB.20.1589
3. N. Suzuki, M. Ozaki, S. Etemad, A. J. Heeger, and A. G. MacDiarmid, Phys. Rev. Lett. 45, 1209 (1980). 10.1103/PhysRevLett.45.1209
4. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (McGraw-Hill, New York, 1993).
5. S. Suhai, Phys. Rev. B 27, 3506 (1983). 10.1103/PhysRevB.27.3506
6. R. Pino and G. E. Scuseria, J. Chem. Phys. 121, 2553 (2004). 10.1063/1.1769361
7. C. Q. Wu, Phys. Rev. B 47, 4204 (1993). 10.1103/PhysRevB.47.4204
8. C.-M. Liegener, J. Chem. Phys. 88, 6999 (1988). 10.1063/1.454398
9. D. Yaron, E. E. Moore, Z. Shuai, and J. L. Brédas, J. Chem. Phys. 108, 7451 (1998). 10.1063/1.476165
10. W. Barford, R. J. Bursill, and R. W. Smith, Phys. Rev. B 66, 115205 (2002). 10.1103/PhysRevB.66.115205
11. E. C. Ethridge, J. L. Fry, and M. Zaider, Phys. Rev. B 53, 3662 (1996). 10.1103/PhysRevB.53.3662
12. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 82, 1959 (1999). 10.1103/PhysRevLett.82.1959
13. M. L. Tiago, M. Rohlfing, and S. G. Louie, Phys. Rev. B 70, 193204 (2004). 10.1103/PhysRevB.70.193204 (Pubitemid 40139456)
14. J. W. van der Horst, P. A. Bobbert, M. A. J. Michels, G. Brocks, and P. J. Kelly, Phys. Rev. Lett. 83, 4413 (1999). 10.1103/PhysRevLett.83.4413
15. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986). 10.1103/PhysRevB.34.5390
16. M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007). 10.1103/PhysRevB.75.235102
17. B. Holm and U. von Barth, Phys. Rev. B 57, 2108 (1998). 10.1103/PhysRevB.57.2108
18. M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007). 10.1103/PhysRevLett.99.246403 (Pubitemid 350276636)
19. W. Nelson, P. Bokes, P. Rinke, and R. W. Godby, Phys. Rev. A 75, 032505 (2007). 10.1103/PhysRevA.75.032505 (Pubitemid 46434361)
20. J. J. Fernandez, Phys. Rev. A 79, 052513 (2009). 10.1103/PhysRevA.79. 052513
21. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002). 10.1103/RevModPhys.74.601
22. L. Hedin, Phys. Rev. 139, 796 (1965). 10.1103/PhysRev.139.A796
23. P. Romaniello, S. Guyot, and L. Reining, J. Chem. Phys. 131, 154111 (2009). 10.1063/1.3249965
24. L. Reining, V. Olevano, A. Rubio, and G. Onida, Phys. Rev. Lett. 88, 066404 (2002). 10.1103/PhysRevLett.88.066404
25. D. L. Johnson, Phys. Rev. B 9, 4475 (1974). 10.1103/PhysRevB.9.4475
26. J. Gerratt and I. M. Mills, J. Chem. Phys. 49, 1719 (1968). 10.1063/1.1670299
27. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, New York, 1992).
28. G. D. Mahan and B. E. Sernelius, Phys. Rev. Lett. 62, 2718 (1989). 10.1103/PhysRevLett.62.2718
29. Z. G. Soos and G. W. Hayden, Mol. Cryst. Liq. Cryst. 160, 421 (1988). 10.1080/15421408808083036
30. A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972). 10.1021/ja00771a014
31. R. J. Bursill, C. Castleton, and W. Barford, Chem. Phys. Lett. 294, 305 (1998). 10.1016/S0009-2614(98)00903-8
32. K. Kaasbjerg and K. S. Thygesen, Phys. Rev. B 81, 085102 (2010). 10.1103/PhysRevB.81.085102
33. M. Fahlman, M. Ugdlund, S. Stafstrtim, W. R. Salaneck, R. H. Friend, P. L. Burn, A. B. Holmes, K. Kaeriyama, Y. Sonoda, O. Lhost, F. Meyers, and J. L. Brédas, Macromolecules 28, 1959 (1995). 10.1021/ma00110a033
34. G. Meinhardt, A. Horvath, G. Weiser, and G. Leising, Synth. Met. 84, 669 (1997). 10.1016/S0379-6779(96)04101-X
35. J. Cornil, D. A. dos Santos, Crispin, R. Silbey, and J. L. Brédas, J. Am. Chem. Soc. 120, 1289 (1998). 10.1021/ja973761j (Pubitemid 28179045)
36. N. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984). 10.1063/1.447489
37. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. Schaefer III, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford Science Publications, Oxford, 1994).