Fourier space for accurate Ab initio RHF band structure calculations on chainlike systems

International Journal of Quantum Chemistry

Volumn 60, Issue 7, 1996, Pages 1487-1497

  Flamant, I ^a   Fripiat, J G ^a   Delhalle, J ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0010762930     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1996)60:7<1487::AID-QUA30>3.0.CO;2-Z     Document Type: Article

References (20)

1. (a) T. E. Peacock and R. McWeeny, Proc. Phys. Soc. London 74, 385 (1959).
2. (b) S. Yomosa, J. Phys. Soc. Jpn. 19, 1718 (1964).
3. (c) G. Del Re, J. ladik, and G. Biczo, Phys. Rev. 155, 977 (1967).
4. (d) J. M. André, L. Gouverneur, and G. Leroy, Int. J. Quantum Chem. 1, 427 (1967).
5. J. M. André, D. H. Mosley, B. Champagne, J. Delhalle, J. G. Fripiat, J. L. Brédas, D. J. Vanderveken, and D. P. Vercauteren, Methods and Techniques in Computational Chemistry (METECC-94), E Clementi, Ed. (Stef, Cagliari, 1993), Vol. B. J. G. Fripiat, D. H. Mosley, B. Champagne, and J. M. André, PLH-93 from METECC-94.
6. (a) F. Seitz, The Modern Theory of Solids (McGraw-Hill, New York, 1940).
7. (b) P. Fulde, Electron Correlation in Molecules and Solids (Springer-Verlag, Berlin, 1991).
8. (a) F. E. Harris and J. H. Monkhorst, Phys. Rev. B2, 4400 (1970).
9. (b) F. E. Harris, J. Chem. Phys. 56, 4422 (1972).
10. (c) J. Delhalle and F. E. Harris, Phys. Rev. B31, 6755 (1985).
11. J. Delhalle, J. Cizek, I. Flamant, J. L. Calais, and J. G. Fripiat, J. Chem. Phys. 101, 10717 (1994).
12. Gaussian-92/DFT, Revision F.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1993.
13. R. Poirier, R. Kari, and I. G. Csizmadia, Handbook of Gaussian Basis Sets (Elsevier, New York, 1985).
14. (a) H. J. Monkhorst, Phys. Rev. B 20, 1504 (1979).
15. (b) H. J. Monkhorst and M. Kertesz, Phys. Rev. B 24, 3025 (1981).
16. (c) J. Delhalle and J. L. Calais, J. Chem. Phys. 85, 5286 (1986).
17. P. P. Ewald, Ann. Phys. 64, 253 (1921).
18. P. Henrici, Applied and Computational Complex Analysis (Wiley, New York, 1977), Vol. 2.
19. M. Abramowitz and I. A. Stegun, Handbook of Mathematical Functions (Dover, New York, 1968).
20. I. Flamant, J. Delhalle, and J. G. Fripiat, submitted for publication.