Regional self-interaction correction of density functional theory

Journal of Computational Chemistry

Volumn 24, Issue 13, 2003, Pages 1592-1598

  Tsuneda, Takao ^a   Kamiya, Muneaki ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Density functional theory; Exchange functional; Kinetic energy density; Reaction barrier energies; Self interaction correction

Indexed keywords

CARRIER CONCENTRATION; ELECTRON TRANSITIONS; KINETIC ENERGY; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; NUMERICAL ANALYSIS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

EXCHANGE ENERGIES; KINETIC ENERGY DENSITY; REACTION ENERGY BARRIERS; SELF INTERACTION CORRECTION;

PHYSICAL CHEMISTRY;

EID: 0041781895     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10279     Document Type: Article

References (33)

1. Kohn, W.; Sham, L. J. Phys Rev A 1965, 140, 1133.
2. Dreizler, R. M.; Gross, E. K. U. Density-Functional Theory: An Approach to the Quantum Many-Body Problem; Springer-Verlag: Berlin Heidelberg, 1990.
3. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
4. Perdew, J. P.; Zunger, A. Phys Rev B 1981, 23, 5048.
5. Zhang, Y.; Yang, W. J Chem Phys 1998, 109, 2604.
6. Johnson, B. G.; Gonzales, C. A.; Gill, P. M. W.; Pople, J. A. Chem Phys Lett 1994, 221, 100.
7. Tong, W.; Chu, S. Phys Rev A 1997, 55, 3406.
8. Tsuneda, T.; Hirao, K. In Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R. G. Parr; Sen, K. D., Ed.; World Scientific: Singapore, 2002.
9. Almbladh, C. O.; von Barth, U. Phys Rev B 1985, 31, 3231.
10. van Leeuwen, R.; Baerends, E. J. Phys Rev A 1994, 49, 2421.
11. March, N. H. Phys Rev A 1987, 36, 5077.
12. Tsuneda, T.; Suzumura, T.; Hirao, K. J Chem Phys 1999, 110, 10664.
13. Wang, W.; Parr, R. G. Phys Rev A 1977, 16, 891.
14. Tao, J. J Chem Phys 2001, 115, 3519.
15. Tsuneda, T.; Hirao, K. Phys Rev B 2000, 62, 15527.
16. Clementi, E.; Tables of Atomic Functions, supplement to E. Clementi, IBM J Res Dev 1965, 9, 2.
17. Murray, C. W.; Handy, N. C.; Laming, G. J. Mol Phys 1993, 78, 997.
18. Gill, M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. Chem Phys Lett 1992, 197, 499.
19. Lebedev, V. I. Zh Vychisl Mat Fiz 1975, 15, 48
20. Lebedev, V. I. Zh Vychisl Mat Fiz 1976, 16, 293; (English translation in U S S R Comput Math and Math Phys).
21. Tsuneda, T.; Kamiya, M.; Morinaga, N.; Hirao, K. J Chem Phys 2001, 114, 6505.
22. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolais, C. Phys Rev B 1992, 46, 6671.
23. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
24. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.
25. Widmark, P. O.; Malmqvist, P. A.; Roos, B. Theor Chim Acta 1990, 77, 291.
26. Dunning, T. H., Jr., to be published.
27. Salahub, D. R.; Chretien, S.; Milet, A.; Proynov, E. I. In Transition State Modeling for Catalysis; Truhlar, G.; Morokuma, K., Eds. ACS Symp. Series 721; American Chemical Co.: Washington, DC. 1999, p. 20.
28. Schipper, P. R. T.; Gritsenko, O. V.; Baerends, E. J. J Chem Phys 1999, 111, 4056.
29. Becke, A. D. Phys Rev A 1988, 38, 3098.
30. Tsuneda, T.; Hirao, K. Chem Phys Lett 1997, 268, 510.
31. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
32. Becke, A. D. J Chem Phys 1993, 98, 5684.
33. Diedrich, D. L.; Anderson, J. B. Science, 1992, 258, 786.