Derivatives of eigenvalues from ab initio Hartree-Fock crystal orbital calculations with respect to the quasimomentum and the iterative solution of the inverse Dyson equation in the correlation problem

Journal of Molecular Structure: THEOCHEM

Volumn 362, Issue 1, 1996, Pages 101-132

  Förner, Wolfgang ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Density of states; Hartree Fock crystal orbital; Second derivatives of eigenvalue

Indexed keywords

EID: 0011440036     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04369-1     Document Type: Article

References (34)

1. G. Del Re, J. Ladik and G. Biczo, Phys. Rev., 155, (1967) 997.
2. J.-M. Andre, L. Gouverneur and G. Leroy, Int. J. Quantum Chem., 1 (1967) 427, 451.
3. P.-O. Löwdin, Adv. Phys., 5 (1956) 1.
4. T.E. Peacock and R. McWeeny, Proc. Phys. Soc., 74 (1959) 385.
5. J. Ladik, Quantum Theory of Polymers as Solids, Plenum, New York, 1988.
6. J.-M. Andre, in J.-M. Andre and J. Ladik (eds.), Electronic Structure of Polymers and Molcular Crystals, Plenum, New York, 1975; in J. Ladik, J.-M. Andre and M. Seel (eds.), Quantum Chemistry of Polymers - Solid State Aspects, NATO ASI Series C, Vol. 123, D. Reidel, Dordrecht, 1984.
7. J.-M. Andre, in J.-M. Andre and J. Ladik (eds.), Electronic Structure of Polymers and Molcular Crystals, Plenum, New York, 1975; in J. Ladik, J.-M. Andre and M. Seel (eds.), Quantum Chemistry of Polymers - Solid State Aspects, NATO ASI Series C, Vol. 123, D. Reidel, Dordrecht, 1984.
8. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems, Springer-Verlag, Berlin, 1988.
9. P. Otto, Integral, SCF-CO and Correlation Package, Institute for Theoretical Chemistry, Friedrich-Alexander University, Erlangen, Germany, 1994.
10. I.J. Palmer and J. Ladik, J. Comput. Chem., 15 (1994) 814.
11. P. Otto, unpublished work, 1994.
12. F. Bogar and J. Ladik, unpublished work, 1995.
13. P. Otto, Phys. Rev. B, 45 (1992) 10876.
14. C. Møller and M.S. Plesset, Phys. Rev. 46 (1934) 618.
15. S. Suhai and J. Ladik, J. Phys. C, 15, (1982) 4327.
16. S. Suhai, Phys. Rev. B, 27 (1983) 3506; 29 (1984) 4570.
17. S. Suhai, Phys. Rev. B, 27 (1983) 3506; 29 (1984) 4570.
18. S. Suhai, Habilitation Thesis at the Friedrich-Alexander University, Erlangen-Nürnberg, 1983.
19. C.-M. Liegener, J. Phys. C, 18 (1985) 6011.
20. C.-M. Liegener and J. Ladik, Phys. Rev. B, 35 (1987) 6403. C.-M. Liegener, J. Chem. Phys. 88 (1988) 6999; Habilitation Thesis at the Friedrich-Alexander University, Erlangen-Nürnberg, 1988.
21. C.-M. Liegener and J. Ladik, Phys. Rev. B, 35 (1987) 6403. C.-M. Liegener, J. Chem. Phys. 88 (1988) 6999; Habilitation Thesis at the Friedrich-Alexander University, Erlangen-Nürnberg, 1988.
22. W. Förner, Int. J. Quantum Chem. 43 (1992) 221. Due to some confusions in the references cited therein, Ref. [60] there has to be replaced by Ref. [61], Ref. [61] has to be replaced by Ref. [129], Ref. [129] has to be replaced by the original Ref. [60] and finally the citation [69, 71] on page 236 should read [67, 69].
23. J. Čížek, J. Chem. Phys. 45, (1966) 4256.
24. Y.-J. Ye, W. Förner and J. Ladik, Chem. Phys. 178 (1993) 1.
25. J. Delhalle, in J.-M. Andre and J. Ladik (Eds.), Electronic Structure of Polymers and Molecular Crystals, Plenum, London, 1974, p. 53.
26. L. Gianolio, R. Pavoni and E. Clementi, Gazz. Chim. Ital. 108 (1978) 181.
27. R. Knab, W. Förner, J. Čížek and J. Ladik, submitted for publication.
28. E.K.U. Gross and E. Runge, Vielteilchentheorie (Many Particle Theory), Teubner Studienbücher Physik, B.G. Tuebner, Stuttgart, 1986, pp. 204-207.
29. P. Otto, J. Ladik and W. Förner, Chem. Phys. 95 (1985) 365.
30. W. Förner, Ph.D. Thesis, Friedrich-Alexander University, Erlangen-Nürnberg, Germany, 1985.
31. J.A. Pople and W. Hehre, GAUSSIAN 74, Quantum Chemistry Program Exchange, No. 236, Bloomington, IN, 1974.
32. C. Nakafuku and T. Takemura, Jpn. Appl. Phys. 14 (1975) 599. E.S. Clark and R.K. Eby, Polym. Prepr. 24 (1983) 423.
33. C. Nakafuku and T. Takemura, Jpn. Appl. Phys. 14 (1975) 599. E.S. Clark and R.K. Eby, Polym. Prepr. 24 (1983) 423.
34. J. Dreszer (Ed.), Mathematik Handbuch (Mathematics Handbook), Verlage Harri Deutsch, Zürich-Frankfurt/ Main-Thun, 1975, p. 80, Eqs. (3.1.60) and (3.1.61).