Exchange contributions in the electronic structure of systems with 1D-periodicity: Importance and computation

International Journal of Quantum Chemistry

Volumn 90, Issue 2, 2002, Pages 587-593

  Delhalle, Joseph ^a,c   Fripiat, Joseph G ^a   Harris, Frank E ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF UTAH   (United States)

^c UNIVERSITY OF FLORIDA   (United States)

Author keywords

Band structure; Direct space; Exchange; Fourier space; Lattice summations; Polymers; Restricted Hartree Fock

Indexed keywords

ATOMS; BAND STRUCTURE; CRYSTAL LATTICES; NUMERICAL METHODS;

FOURIER SPACE; LATTICE SUMMATIONS;

ELECTRONIC STRUCTURE;

EID: 0037108273     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10047     Document Type: Article

References (30)

1. Delhalle, J.; Deleuze, M. J Mol Struct (Theochem) 1992, 261, 187.
2. Deleuze, M.; Denis, J. P.; Delhalle, J.; J Phys Chem 1993, 97, 5115.
3. Deleuze, M.; Cederbaum, L. S. Phys Rev B 1995, 53, 13326.
4. Deleuze, M. Adv Quantum Chem 1999, 35, 77.
5. Sun, J. Q.; Bartlett, R. J. Phys Rev Lett, 1996, 77, 3669.
6. Yomosa, S. J. Phys Soc Jpn 1964, 19, 1718.
7. Del Re, G.; Ladik, J.; Biczo, G. Phys Rev 1967, 155, 977.
8. André, J. M.; Gouverneur, L.; Leroy, G. Int J Quantum Chem 1967, 1, 427.
9. Ladik, J. J. Quantum Theory of Polymers as Solids; Plenum Press: New York, 1988.
10. André, J. M.; Delhalle, J.; Brédas, J. L. Quantum Chemistry Aided Design of Organic Polymers; World Scientific: London, 1991.
11. Harris, F. E.; Monkhorst, H. J. Phys Rev B 1970, 2, 4400.
12. Harris, F. E. J Chem Phys 1972, 56, 4422.
13. Delhalle, J.; Harris, F. E. Theor Chim Acta 1978, 48, 127.
14. Delhalle, J.; Harris, F. E. Phys Rev B 1985, 31, 6755.
15. Delhalle, J.; Cizek, J.; Flamant, I.; Calais, J. L.; Fripiat, J. G. J Chem Phys 1994, 101, 10717.
16. Flamant, I. Ph.D. Dissertation, Fourier Space Restricted Hartree-Fock Method for the Electronic Structure Calculation of Stereoregular Polymers; Presses Univ. Namur: Univ. Namur, 1998.
17. Flamant, I.; Fripiat, J. G.: Delhalle, J.; Harris, F. E. Theor Chem Acc 2000, 104, 350.
18. Fripiat, J. G.; Flamant, I.; Harris, F. E.; Delhalle, J. Int J Quantum Chem 2000, 80, 856.
19. Piela, L.; Delhalle, J. J Int J Quantum Chem 1978, 13, 605.
20. Bulyanitsa, D. S.; Svetlow, Yu. E. Soviet Phys-Solid State 1962, 4, 981.
21. Bary, N. K. Treatise on Trigonometric Series; Pergamon: Oxford, 1964.
22. Seitz, F. The Modern Theory of Solids; McGraw-Hill: New York, 1940.
23. Fripiat, J. G.; Champagne, B.; Castet, F.; Poulsen, T. D.; Mosley, D. H.; Brédas, J. L.; Bodart, V.; Delhalle, J.; Vercauteren, D. P.; André, J. M. PLH-2000; Facultés Univ N.D. de la Paix: B-5000 Namur, Belgium.
24. Flamant, I.; Molsey, D. H.; Delhalle, J.; Fripiat, J. G.; André, J. M. Int J Quantum Chem 1996, 57, 871.
25. André, J. M.; Mosley, D. H.; Champagne, B.; Delhalle, J.; Fripiat, J. G.; Brédas, J. L.; Vanderveken, D. J.; Vercauteren, D. P. Methods and Techniques in Computational Chemistry (METECC-94); Clementi, E., Ed.; Stef: Cagliari, 1993; B, p. 429.
26. Suhai, S.; Bagus, P. S.; Ladik, J. Chem Phys Lett 1982, 68, 467.
27. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry, 1st ed. rev.; McGraw-Hill: New York,, 1989.
28. Harris, F. E. Int J Quantum Chem 1997, 63, 913.
29. Harris, F. E. Int J Quantum Chem 1998, 70, 623.
30. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M.A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian-98; Gaussian Inc.: Pittsburgh, PA, 1998.