Local "hybrid" functionals based on exact-expression approximate exchange

Journal of Chemical Physics

Volumn 118, Issue 19, 2003, Pages 8576-8583

  Karasiev, Valentin V ^a  

^a INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

Author keywords

[No Author keywords available]

Indexed keywords

INTEGRODIFFERENTIAL EQUATIONS; INTERPOLATION; KINETIC ENERGY; MATHEMATICAL OPERATORS; MOLECULES; POLYNOMIALS; POTENTIAL ENERGY; QUANTUM THEORY;

EXACT-EXPRESSION APPROXIMATE EXCHANGE; GENERALIZED-GRADIENT APPROXIMATION; HARTREE-FOCK EXCHANGE; KOHN-SHAM ORBITALS; LOCAL DENSITY APPROXIMATION; OPTIMIZED EFFECTIVE POTENTIAL; QUANTUM CHEMISTRY;

APPROXIMATION THEORY;

EID: 0038540165     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1568074     Document Type: Article

References (38)

1. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
2. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
3. C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998).
4. A. D. Becke, J. Chem. Phys. 104, 1040 (1996).
5. A. D. Becke, J. Chem. Phys. 112, 4020 (2000).
6. V. Karasiev, E. V. Ludeña, and R. López-Boada, Int. J. Quantum Chem. 70, 591 (1998).
7. V. V. Karasiev, J. Mol. Struct.: Theochem 493, 21 (1999).
8. V. V. Karasiev and E. V. Ludeña, Phys. Rev. A 65, 062510 (2002).
9. V. V. Karasiev and E. V. Ludeña, Phys. Rev. A 65, 032515 (2002).
10. J. B. Krieger, Yan Li, and G. J. Iafrate, Phys. Rev. A 45, 101 (1992).
11. F. Della Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001).
12. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 64, 042506 (2001).
13. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
14. J. P. Perdew, in Proceedings of the 21st Annual International Symposium in the Electronic Structure of Solids, edited by P. Zeische and H. Eschrig (Academie Verlag, Berlin, 1991).
15. P. M. W. Gill, Mol. Phys. 89, 433 (1996).
16. C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1997).
17. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
18. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985).
19. Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993).
20. O. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A 51, 1944 (1995).
21. C. Adamo and V. Barone, Chem. Phys. Lett. 272, 242 (1997).
22. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
23. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999).
24. A. Görling, Phys. Rev. Lett. 83, 5459 (1999).
25. J. Kobus, L. Laaksonen, and D. Sundholmm Comput. Phys. Commun. 98 346 (1996).
26. J. Kobus, Chem. Phys. Lett. 202, 7 (1993).
27. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtis, J. Chem. Phys. 90, 5622 (1989)
28. L. A. Curtis, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, ibid. 93, 2357 (1990)
29. L. A. Curtis, K. Raghavachari, G. W. Trucks, and J. A. Pople, ibid 94, 7221 (1991).
30. P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 319 (1992).
31. D. C. Patton and M. R. Pederson, Phys. Rev. A 56, R2495 (1997)
32. D. C. Patton and M. R. Pederson, Phys. Rev. A 55, 7454 (1997), and references therein.
33. International Tables of Selected Constants 17: Spectroscopic Data Relative to Diatomic Molecules, edited by B. Rosen (Pergamon, Oxford, 1970).
34. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Revision A.5, Gaussian, Inc., Pittsburgh, PA, 1998).
35. S. Hamel, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 116, 8276 (2002).
36. E. Engel, A. Höck, and R. M. Dreizler, Phys. Rev. A 62, 042502 (2000), and references therein.
37. A. C. Hurley, Introduction to the Electronic Theory of Small Molecules (Academic, London, 1976), and references therein.
38. S. J. A. van Gisbergen, F. Kooststra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).