The Hartree-Fock method and density-functional theory as applied to an infinite crystal and to a cyclic cluster

Physics of the Solid State

Volumn 44, Issue 9, 2002, Pages 1656-1670

  Evarestov R A ^a   Tupitsyn, I I ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0036026197     PISSN: 10637834     EISSN: None     Source Type: Journal    
DOI: 10.1134/1.1507245     Document Type: Article

References (28)

1. M.I. Petrashen', N.N. Kristofel', and I.V. Abarenkov, Vestn. Leningr. Univ., Ser. Fiz., Khim., No. 10, 5 (1963).
2. R. Evarestov and I. Tupitsyn, Russ. J. Phys. Chem. 74, Suppl. 2, S363 (2000).
3. R.A. Evarestov, V.A. Lovchikov, and I.I. Tupitsyn, Phys. Status Solidi B 117, 417 (1983).
4. R.A. Évarestov, V.A. Lovchikov, and I.I. Tupitsyn, Fiz. Tverd. Tela (Leningrad) 25, 625 (1983) [Sov. Phys. Solid State 25, 355 (1983)].
5. D.J. Chadi and M.J. Cohen, Phys. Rev. B 8, 5747 (1973).
6. R.A. Evarestov and V.P. Smirnov, Site Symmetry in Crystals: Theory and Applications (Springer, Heidelberg, 1997, 2nd ed.), Springer Series in Solid State Sciences, Vol. 108.
7. R.A. Evarestov and V.P. Smirnov, J. Phys.: Condens. Matter 9, 3023 (1997).
8. J. des Cloizeaux, Phys. Rev. 135, A685 (1964); 135, A698 (1964).
9. J. des Cloizeaux, Phys. Rev. 135, A685 (1964); 135, A698 (1964).
10. E.K. Kudinov, Fiz. Tverd. Tela (St. Petersburg) 41, 1582 (1999) [Phys. Solid State 41, 1450 (1999)].
11. K.B. Wiberg, Tetrahedron 24, 1083 (1968).
12. V.A. Veryazov, A.V. Leko, and R.A. Évarestov, Fiz. Tverd. Tela (St. Petersburg) 41, 1407 (1999) [Phys. Solid State 41, 1286 (1999)].
13. R.A. Evarestov, A.V. Leko, and V.P. Smirnov, Phys. Status Solidi B 128, 275 (1985).
14. R.A. Evarestov and V.P. Smirnov, Phys. Status Solidi B 119, 9 (1983).
15. C. Pisani, E. Apra, and M. Causa, Int. J. Quantum Chem. 38, 395 (1990).
16. C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems (Springer, Berlin, 1988), Lecture Notes in Chemistry, Vol. 48.
17. T. Bredow, R.A. Evarestov, and K. Jug, Phys. Status Solidi B 222, 495 (2000).
18. T. Bredow, G. Geudtner, and K. Jug, J. Comput. Chem. 22, 89 (2001).
19. P. Deak, Phys. Status Solidi B 217, 9 (2000).
20. M.C. Payne, M.P. Teter, D.C. Alan, et al., Rev. Mod. Phys. 64, 1045 (1992).
21. R. Dovesi, V.R. Saunders, C. Roetti, N.M. Harrison, R. Orlando, and E. Apra, Crystal-95 Manual (Torino, 1996).
22. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
23. J. Moreno and J.M. Soler, Phys. Rev. B 45, 13891 (1992).
24. R. Dovesi, C. Pisani, and C. Roetti, Int. J. Quantum Chem. 17, 517 (1980).
25. M. Cáusa, R. Dovesi, and C. Roetti, Phys. Rev. B 43, 11937 (1991).
26. B. Silvi, N. Fourati, R. Nada, and C.R. Catlow, J. Phys. Chem. Solids 52, 1005 (1991).
27. A.D. Becke, J. Chem. Phys. 88, 2547 (1988).
28. C. Pisani, E. Apra, M. Causa, and R. Orlando, Int. J. Quantum Chem. 38, 419 (1990).