Correlation corrected Hartree-Fock and density functional computations on periodic polymers

Advances in Quantum Chemistry

Volumn 39, Issue 1, 2001, Pages 19-34

  Ladik, Janos ^a   Bogar, Ferenc ^a,b   Van Doren, Vick ^c  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b UNIVERSITY OF SZEGED   (Hungary)

^c UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002996965     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/s0065-3276(05)39002-2     Document Type: Review

References (67)

1. P.-O. Löwdin, Adv. Phys. 5, 1 (1956)
2. G. Del Re, J. Ladik and G. Biezo, Phys. Rev, 155, 997 (1967)
3. J.-M. André, L. Govemeur and G. Leroy, Int. J. Quant. Chem. 1, 437-481 (1967)
4. J. Ladik, Quantum Theory of Polymers as Solids, Plenum Press, New York, 1988, Chapt. 1.
5. Y. Toyozawa, Progr. Theor. Physics (Kyoto) 13, 433 (1954)
6. J.T. Devreese, A.B. Kunz, J. Mintmire, T. C. Collins, Solid State Comm. 11, 679, 1993.
7. J. Mintmire, in J. Labanowski and J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991, p. 135.
8. A. Blumen and C. Merkel, Phys. Status Solidi B 83, 435 (1977)
9. J. Ladik, in Excited States in Quantum Chemistry, C.A. Nicolaides and D. Beck eds., D. Reidel, Dordrecht, 1979, p. 495.
10. J. Ladik, Physics Reports, Elsevier (North Holland), Amsterdam, 313, 1999, p. 171 and references therein.
11. C. Pisani, R. Dovesi and C. Roetti, Ab Initio Hartree Fock Treatment of Crystalline Systems, Techn. Notes in Chemistry, Springer, New York, 1988, Vol. 48.
12. L.S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 308, (1977).
13. C.M. Liegener, J. Phys. C 18, 6011 (1985).
14. C.M. Moeller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
15. S. Suhai, Phys. Rev. B 37, 3506 (1983).
16. A. Szabo and N.S. Ostlund, Modern Quantum Chemistry, McGraw-Hill, New York, 1982, p. 398
17. I. Palmer and J. Ladik, J. Comput. Chem. 15, 819 (1994)
18. J. Čížek, J. Chem. Phys. 45, 4256 (1966)
19. J. Čížek, Adv. Quantum Chem. 3, 35 (1969)
20. J. Paldus and J. Čížek, Adv. Quantum Chem. 9, 105 (1975)
21. W. Fhrner, R. Knab, J. Čížek and J. Ladik, J. Chem. Phys. 106, 10248 (1997)
22. J. Ladik, Quantum Theory of Polymers as Solids, Plenum, New York, 1988
23. R. Gáspár, Acta. Phys. Acad. Sci. Hung. 3, 363 (1954)
24. W. Kohn and L.J. Sham, Phys. Rev. A 140, 1133 (1965)
25. J.P. Perdew and A. Zunger, Phys. Rev. B 23, 5948 (1981)
26. D.M. Ceperley and B.J. Alder, Phys. Rev. Left. 45,566 (1980)
27. N. Godbout, D.R. Salahub, J. Andzelm and E. Wimmer, Can. J. Chem. 70, 560 (1992)
28. S. Huzinaga (ed), Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam (1984)
29. J. Delhalle, L. Piella, J.-L. Bredas and J.M. Andre, Phys. Rev. B 22, 6254 (1980)
30. S. Suhai, J. Polym. Sci. Polym. Phys. ed. 21, 1341 (1983)
31. S. Suhai, J. Chem. Phys. 84, 5071 (1986)
32. L. Gianolo and E. Clementi, Gazz. Chim. Ital. 110, 179 (1980)
33. M. Oppel, P. Otto and J. Ladik, (unpublished)
34. K.J. Less and E.G. Wilson, J. Phys. C 6, 3110 (1973)
35. M.S. Miao, P.E. Van Camp, V.E. Van Doren, J. Ladik and J.W. Mintmire, Phys. Rev. B 54, 10430 (1996)
36. A. Karpfen and A. Beyer, J. Comp. Chem. 5, 11 (1984)
37. K. Seki, N. Ueno, U.O. Karlsson, R. Engelhardt and E.E. Koch, Chem. Phys. 105, 247 (1986)
38. M.S. Miao, P.E. Van Camp, V.E. Van Doren, J. Ladik and J.W. Mintmire, Int, J. Quantum Chem. 64, 243 (1997)
39. M. Kimming, G. Strobl and B. Stfihn, Macromolecules 27, 2481 (1984)
40. H.M. Rietveld, E.N. Maslen, P. Vogl and G. Leising, Phys. Rev. B 51, 9668 (1995)
41. F. Bogar, W. Fbrner, E. Zapuy and J. Ladik, Theochem 391 193 (1997)
42. J.L. Badour, Y. Delugeard and P. Rivet, Acta. Cryst. B 34, 625 (1978)
43. L.W. Shacklette, H. Eckhardt, R.R. Chance, G.C. Miller, D.M. Ivory and R. Baughman, J. Chem. Phys. 73, 4098 (1980)
44. G. Leising, K. Picher and F. Selzer, in Electronic Properties of Conjugated Polymers, ed. H. Kuzmany and S. Roth, Vol. III, p. 100, Springer, Heidelberg (1989)
45. M.S. Miao, P.E. Van Camp, V.E. Van Doren, J. Ladik and J.W. Mintmlre, J. Chem. Phys. 109, 9623 (1998)
46. K.N. Baker, A.V. Fratini, T. Resch, H.C. Knachel, W.W. Adams, E.P. Socci and B.L. Farmer, Polymer 34, 1571 (1993)
47. G. Froyer, Y. Pelous and G. Olliver, Springer Series Solid State Sci. 76, 303 (1987)
48. S. Narioka, H. Ishii, K. Edamatsu, K. Kamiya, S. Hasegawa, T. Ohta, N. Ueno and K. Seki, Phys. Rev. B 52, 2362 (1995)
49. K. Seki, U.O. Karlsson, R. Engelhardt, E.E. Koch and W. Schmidt, Chem. Phys. 91,459 (1984)
50. J. Riga, J.J. Pireaux, J.P. Boutique, R. Caudano, J.J. Verbist and Y. Gobillon, Synth. Met. 4, 99 (1981)
51. F. Sogar and J. Ladik, Chem. Phys. 237, 273 (1998)
52. S. Arnott, S.D. Dover and A.J. Wonacott, Acta. Cryst. B 28, 2198 (1969)
53. R. Fieldman, in Atlas of Macromolecular Structure on Microfiche (AMSOM), Document 13.2.1.1.1, National Institute of Health, Bethesda, Washington (1986)
54. J. Ladik and S. Suhai, Int. J. Quant. Chem. QBS 7, 189 (1980)
55. P. Otto, E. Clementi, and J. Ladik, J. Chem. Phys. 78, 4547 (1983)
56. Y.J. Ye, unpublished result
57. P. Otto, J. Ladik, G. Corongiu, S. Suhai and W. Fhrner, J. Chem. Phys. 77, 8026 (1982)
58. J. Ladik, A. Sujianto and P. Otto, J. Mol. Struct. (Theochem) 228, 271 (1991)
59. F. Bogar and J. Ladik, J. Mol. Struct. (Theochem) 501-501, 445 (2000)
60. T. Koopmans, Physica 1, 104 (1933)
61. A. Sygula and A. Suda, J. Mol. Struct. (Theochem) 92, 267 (1983)
62. V. Norinder, J. Mol. Struct. (Theochem) 151, 259 (1983)
63. I.R. Gould, N.A. Burton, R.J. Hall and I.H. Hillier, J. Mol. Struct. (Theochem) 331, 147 (1995)
64. M.J. Nowak, L. Lapinski, J.S. Kwiatkowski and J. Leszcynski, J. Phys. Chem. 100, 3527 (1996)
65. A. Sygula, J. Mol. Struct. (Theochem) 92, 355 (1983)
66. M.I. Zhang, M. Miao, V. Van Doren, J. Ladik and J.W. Mintmire, J. Chem. Phys. 111, 8696 (1999)
67. T. Grabo and E.K.U. Gross, Int. J. Quantum Chem. 64, 95 (1997)