Hybrid coupled-cluster and perturbation method for extended systems of one-dimensional periodicity

Journal of Chemical Physics

Volumn 135, Issue 9, 2011, Pages

  Ohnishi, Yu Ya ^a   Hirata, So ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; CORRELATION ENERGY; COUPLED CLUSTERS; COUPLED-CLUSTER SINGLES AND DOUBLES; EXTENDED SYSTEMS; FIRST-ORDER; MOLECULAR INTEGRALS; ONE-DIMENSIONAL PERIODICITY; PERTURBATION METHOD; SECOND ORDERS; SMOOTH TRANSITIONS; TRANS-POLYACETYLENE;

ACETYLENE; NUMERICAL METHODS;

PERTURBATION TECHNIQUES;

EID: 80052790919     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3629843     Document Type: Article

References (57)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. Sham, Phys. Rev. 115, 809 (1965). 10.1103/PhysRev.115.809
3. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986). 10.1103/PhysRevB.33.8800
4. J. P. Perdew and Y. Wang, Phys. Rev. B 40, 3399 (1989). 10.1103/PhysRevB.40.3399
5. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
7. R. W. Godby, M. Schluter, and L. J. Sham, Phys. Rev. Lett. 56, 2415 (1986). 10.1103/PhysRevLett.56.2415
8. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989). 10.1103/RevModPhys.61.689
9. S. Kmmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). 10.1103/RevModPhys.80.3
10. R. J. Bartlett and M. Musia, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
11. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics (Cambridge University Press, Cambridge, England, 2009).
12. T. Helgaker, P. Jrgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 2000).
13. A. B. Kunz, Phys. Rev. B 6, 606 (1972). 10.1103/PhysRevB.6.606
14. S. Suhai, Chem. Phys. Lett. 96, 619 (1983). 10.1016/0009-2614(83)80060-8
15. S. Suhai, J. Chem. Phys. 101, 9766 (1994). 10.1063/1.467942
16. S. Suhai, Phys. Rev. B 50, 14791 (1994). 10.1103/PhysRevB.50.14791
17. S. Suhai, Phys. Rev. B 51, 16553 (1995). 10.1103/PhysRevB.51.16553
18. J.-Q. Sun and R. J. Bartlett, J. Chem. Phys. 104, 8553 (1996). 10.1063/1.471545
19. J.-Q. Sun and R. J. Bartlett, Phys. Rev. Lett. 80, 349 (1998). 10.1103/PhysRevLett.80.349
20. J.-Q. Sun and R. J. Bartlett, Top. Curr. Chem. 203, 121 (1999). 10.1007/3-540-48972-X-7
21. C.-M. Liegener, J. Phys. C 18, 6011 (1985). 10.1088/0022-3719/18/32/012
22. C.-M. Liegener and J. Ladik, Chem. Phys. 106, 339 (1986). 10.1016/0301-0104(86)87104-X
23. P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. 115, 9698 (2001). 10.1063/1.1414369 (Pubitemid 33147330)
24. C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson, and M. Schtz, J. Chem. Phys. 122, 094113 (2005). 10.1063/1.1857479 (Pubitemid 41042129)
25. M. Marsman, A. Grneis, J. Paier, and G. Kresse, J. Chem. Phys. 130, 184103 (2009). 10.1063/1.3126249
26. A. Grneis, M. Marsman, and G. Kresse, J. Chem. Phys. 133, 074107 (2010). 10.1063/1.3466765
27. S. Suhai, Phys. Rev. B 27, 3506 (1983). 10.1103/PhysRevB.27.3506
28. J.-Q. Sun and R. J. Bartlett, J. Chem. Phys. 107, 5058 (1997). 10.1063/1.474869
29. S. Hirata and R. J. Bartlett, J. Chem. Phys. 112, 7339 (2000). 10.1063/1.481372
30. S. Hirata, Phys. Chem. Chem. Phys. 11, 8397 (2009). 10.1039/b905812p
31. Y.-J. Ye, W. Frner, and J. Ladik, Chem. Phys. 178, 1 (1993). 10.1016/0301-0104(93)85047-C (Pubitemid 24753832)
32. W. Frner, R. Knab, J. ek, and J. Ladik, J. Chem. Phys. 106, 10248 (1997). 10.1063/1.474051
33. P. Reinhardt, Theor. Chem. Acc. 104, 426 (2000). 10.1007/s002140000169
34. S. Hirata, R. Podeszwa, M. Tobita, and R. J. Bartlett, J. Chem. Phys. 120, 2581 (2004). 10.1063/1.1637577
35. H. Katagiri, J. Chem. Phys. 122, 224901 (2005). 10.1063/1.1929731 (Pubitemid 40844913)
36. M. Gell-Mann and K. A. Brueckner, Phys. Rev. 106, 364 (1957). 10.1103/PhysRev.106.364
37. L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
38. M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55, 1418 (1985). 10.1103/PhysRevLett.55.1418
39. F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998). 10.1088/0034-4885/61/3/002
40. A. Marini, G. Onida, and R. D. Sole, Phys. Rev. Lett. 88, 16403 (2001). 10.1103/PhysRevLett.88.016403
41. M. van Schilfgaarde, T. Kotani, and S. Faleev, Phys. Rev. Lett. 96, 226402 (2006). 10.1103/PhysRevLett.96.226402 (Pubitemid 43839566)
42. T. Shimazaki and S. Hirata, Int. J. Quantum Chem. 109, 2953 (2009). 10.1002/qua.22176
43. S. Hirata and T. Shimazaki, Phys. Rev. B 80, 085118 (2009). 10.1103/PhysRevB.80.085118
44. M. Keeli and S. Hirata, Phys. Rev. B 82, 115107 (2010). 10.1103/PhysRevB.82.115107
45. Y.-y. Ohnishi and S. Hirata, J. Chem. Phys. 133, 034106 (2010). 10.1063/1.3455717
46. M. Schtz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001). 10.1063/1.1330207 (Pubitemid 32138502)
47. M. Nooijen, J. Chem. Phys. 111, 10815 (1999). 10.1063/1.480445
48. A. D. Bochevarov and C. D. Sherrill, J. Chem. Phys. 122, 234110 (2005). 10.1063/1.1935508 (Pubitemid 41100397)
49. A. D. Bochevarov, B. Temelso, and C. D. Sherrill, J. Chem. Phys. 125, 054109 (2006). 10.1063/1.2222350 (Pubitemid 44188398)
50. N. Oliphant and L. Adamowicz, Int. Rev. Phys. Chem. 12, 339 (1993). 10.1080/01442359309353285
51. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993). 10.1063/1.466179
52. P. Piecuch and L. Adamowicz, J. Chem. Phys. 100, 5792 (1994). 10.1063/1.467143
53. P. Piecuch, S. A. Kucharski, and L. Adamowicz, J. Chem. Phys. 110, 6103 (1999). 10.1063/1.478517
54. P.-D. Fan and S. Hirata, J. Chem. Phys. 124, 104108 (2006). 10.1063/1.2178797
55. J.-M. André, J. Delhalle, and J.-L. Bredas, Quantum Chemistry Aided Design of Organic Polymers: An Introduction to the Quantum Chemistry of Polymers and Its Applications (World Scientific, Singapore, 1991).
56. L. Piela, J.-M. André, J. G. Fripiat, and J. Delhalle, Chem. Phys. Lett. 77, 143 (1981). 10.1016/0009-2614(81)85617-5
57. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 89, 7382 (1988). 10.1063/1.455269