Gauge transformations of electron group functions

Journal of Chemical Physics

Volumn 104, Issue 23, 1996, Pages 9461-9472

  Zapol, Boris P ^a,b  

^a UNIVERSITY OF LATVIA   (Latvia)

^b DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0347371248     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471689     Document Type: Article

References (77)

1. L. Szasz, Pseudopotential Theory of Atoms and Molecules (Wiley, New York, 1985), p. 309;
2. Z. Naturforsch. 15a, 909 (1960);
3. Phys. Rev. 126, 169 (1962).
4. R. McWeeny, Methods in Molecular Quantum Mechanics (Academic, London, 1989), pp. 485-519;
5. Proc. R. Soc. A 253, 242 (1959);
6. Rev. Mod. Phys. 32, 335 (1960);
7. M. Kleiner and R. McWeeny, Chem. Phys. Lett. 19, 476 (1973).
8. C. R. A. Catlow and W. C. Mackrodt, Philos. Mag. Lett. B 51 (1985).
9. G. A. Segal, Semiempirical Methods of Electronic Structure Calculations (Plenum, New York, 1977).
10. I. M. Reznik and K. B. Tolpygo, Zh. Str. Khim. 24, 5 (1983).
11. J. M. Vail and B. K. Rao, Int. J. Quantum Chem. 53, 67 (1995).
12. J. D. Gale, C. R. A. Catlow, and W. C. Mackrodt, Modeling Simul. Mater. Sci. Eng. 1, 73 (1992);
13. J. Purton, R. Jones, C. R. A. Catlow, and M. Leslie, Phys. Chem. Miner. 19, 392 (1993);
14. N. L. Allan, A. L. Rohl, D. H. Gay, C. R. A. Catlow, R. J. Davey, and W. C. Mackrodt, Faraday Discuss. 95, 273 (1993);
15. C. R. A. Catlow and G. D. Price, Nature 347, 243 (1990).
16. R. F. W. Bader, Int. J. Quantum Chem. 49, 299 (1994).
17. L. Seijo and Z. Barandiarán, Int. J. Quanl. Chem. (to be published);
18. J. Math. Chem. 10, 41 (1992).
19. I. Lyast, Phys. Mol. (Soviet) 2, 41 (1976).
20. P. Baybutt and D. G. Truhlar, J. Chem. Phys. 65, 3826 (1976).
21. G. B. Bachelét, D. R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
22. W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985).
23. L. N. Kantorovich, J. Phys. C 21, 5041, 5057 (1988).
24. J. L. Whitten and T. A. Pakkanen, Phys. Rev. B 21, 4357 (1980);
25. J. L. Whitten, Phys. Rev. B ibid. 24, 1810 (1981).
26. A. B. Kunz and D. L. Klein, Phys. Rev. B 17, 4614 (1978);
27. A. B. Kunz and J. M. Vail, Phys. Rev. B ibid. 38, 1058 (1988);
28. A. B. Kunz, J. Meng, and J. M. Vail, Phys. Rev. B ibid. 38, 1064 (1988).
29. C. Pisani, R. Dovesi, R. Nada, and L. N. Kantorovich, J. Chem. Phys. 92, 7448 (1990);
30. C. Pisani, R. Orlando, and R. Nada, in Cluster Models for Surface and Bulk Phenomena, NATO ASI Series B, edited by G. Pacchioni, P. S. Bagus, and F. Parmigiani (Plenum, New York, 1992), Vol. 283, p. 515;
31. C. Pisani, R. Orlando, and F. Cora, J. Chem. Phys. 97, 4195 (1992).
32. Z. Barandiarán and L. Seijo, J. Chem. Phys. 89, 5739 (1988);
33. Z. Barandiarán and L. Seijo, in Computational Chemistry: Structure, Interactions and Reactivity, edited by S. Fraga (Elsevier, Amsterdam, 1992), Vol. 77B, pp. 435-461.
34. J. M. Vail, R. Pandey, and A. B. Kunz, Quantum Mechanical Cluster Calculations in Solid State Studies, edited by R. W. Grimes, C. R. A. Catlow, and A. L. Shluger (World Scientific, Singapore, 1991), Vol. 5, Nos. 2 and 3, p. 241.
35. W. C. Nieuwpoort and R. Broer, in Cluster Models for Surface and Bulk Phenomena, NATO ASI Series B, edited by G. Pacchioni, P. S. Bagus, and F. Parmigiani (Plenum, New York, 1992), Vol. 283, p. 505.
36. A. J. Fisher, in Quantum Mechanical Cluster Calculations in Solid State Studies, edited by R. W. Grimes, C. R. A. Catlow, and A. L. Shluger (World Scientific, Singapore, 1991), Vol. 5, Nos. 2 and 3, p. 107;
37. A. J. Fisher, J. H. Harding, A. H. Harker, and A. M. Stoneham, Quantum Mechanical Cluster Calculations in Solid State Studies, ibid. p. 133.
38. E. Francisco, J. M. Recio, M. A. Blanco, A. Martín Pendás, and L. Pueyo, Phys. Rev. B 51, 2703 (1995);
39. E. Francisco, J. M. Recio, M. A. Blanco, and A. Martín Pendás, Phys. Rev. B ibid. 51, 11 289 (1995).
40. V. Luaña and L. Pueyo, Phys. Rev. B 39, 11 093 (1989);
41. V. Luaña, J. M. Recio, and L. Pueyo, Phys. Rev. B ibid. 42, 1791 (1990).
42. V. Luaña and L. Pueyo, J. Mol. Struct. 166, 215 (1988);
43. Phys. Rev. B 41, 3800 (1990);
44. V. Luaña, M. Flórez, E. Francisko, A. M. Pendás, J. M. Recio, M. Bermejo, and L. Pueyo, in Cluster Models for Surface and Bulk Phenomena, edited by G. Pacchioni et al. (Plenum, New York, 1992), pp. 605-618;
45. M. Flórez, E. Francisko, V. Luaña, A. M. Pendás, J. M. Recio, M. Bermejo, and L. Pueyo, Cluster Models for Surface and Bulk Phenomena, ibid. pp. 619-630;
46. V. Luaña, A. Martín Pendás, J. M. Recio, and E. Francisko, Comput. Phys. Commun. 77, 107 (1993).
47. P. W. M. Jacobs, J. Phys. Chem. Solids 52, 35 (1991).
48. T. L. Gilbert, in Molecular Orbitals in Chemistry, Physics, and Biology, edited by P. O. Löwdin and B. Pullman (Academic, New York, 1964), pp. 405-420;
49. T. L. Gilbert, Phys. Rev. A 6, 580 (1972);
50. J. Chem. Phys. 60, 3835 (1974).
51. W. H. Adams, J. Chem. Phys. 34, 89 (1961);
52. W. H. Adams, J. Chem. Phys. 37, 2009 (1962);
53. W. H. Adams, J. Chem. Phys. 42, 4030 (1965).
54. I. V. Abarenkov, V. F. Bratsev, and A. V. Tulub, Principles of Quantum Chemistry, edited by Vysshaya Shkola (Moscow, 1989) (in Russian).
55. L. D. Landau and E. M. Lifshitz, Quantum Mechanics: Nonrelativistic Theory (Pergamon, Oxford, 1965).
56. V. A. Fock, M. G. Veselov, and M. I. Petrashen', Zh. Eksp. Teor. Fiz. 10, 723 (1940) (in Russian).
57. Y. Öhrn and R. McWeeny, Ark. f. Fys. 31, 461 (1966).
58. P. H. Acioli and D. M. Ceperley, J. Chem. Phys. 100, 8169 (1994).
59. P. G. Lykos and R. G. Parr, J. Chem. Phys. 24, 1166 (1956);
60. R. G. Parr, F. O. Ellison, and P. G. Lykos, J. Chem. Phys. ibid. 24, 1106 (1956).
61. S. Huzinaga and A. A. Cantu, J. Chem. Phys. 55, 5543 (1971);
62. S. Huzinaga, D. McWilliams, and A. A. Cantu, Adv. Quantum Chem. 7, 187 (1973).
63. S. Huzinaga, L. Seijo. Z. Barandiarán, and M. Klobukowski, J. Chem. Phys. 86, 2132 (1987);
64. Z. Barandiarán, and S. Huzinaga, J. Chem. Phys. ibid. 91, 7011 (1989);
65. Z. Barandiarán, L. Seijo, and S. Huzinaga, J. Chem. Phys. ibid. 93, 5843 (1990);
66. Z. Barandiarán and L. Seijo, Can. J. Chem. 70, 409 (1992);
67. J. Chem. Phys. 101, 4049 (1994).
68. A. M. Stoneham, Theory of Defects in Solids (Clarendon, Oxford, 1975);
69. S. Wilson, Electron Correlation in Molecules (Clarendon, Oxford, 1984);
70. R. K. Nesbet, Adv. Chem. Phys. 14, 1 (1969).
71. B. P. Zapol and V. E. Puchin, Int. J. Quantum Chem. 41, 581 (1992).
72. E. Francisko, A. Martín Pendás, and W. H. Adams, J. Chem. Phys. 97, 6504 (1992).
73. J. C. Phillips and L. Kleinman, Phys. Rev. 116, 287 (1959).
74. L. N. Kantorovich and B. P. Zapol, J. Chem. Phys. 96, 8420, 8427 (1992);
75. B. P., Zapol and L. N. Kantorovich, Latvian J. Phys. Techn. Sci. No. 5, 18 (1993).
76. B. P. Zapol and R. Bukbards (in preparation).
77. B. P. Zapol and G. Barinovs (in preparation).