Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional

Journal of Chemical Physics

Volumn 134, Issue 12, 2011, Pages

  Imamura, Yutaka ^a   Kobayashi, Rie ^a   Nakai, Hiromi ^a,b  

^a WASEDA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

HARTREE-FOCK EXCHANGES; HYBRID EXCHANGE; ORBITAL ENERGY; RYDBERG; TOTAL ENERGY; VALENCE ORBITALS;

IONIZATION POTENTIAL;

DENSITY FUNCTIONAL THEORY;

EID: 79953326966     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3569030     Document Type: Article

References (48)

1. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
2. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
3. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); 10.1063/1.464913
4. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
5. J. P. Perdew, K. Bruke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 10.1103/PhysRevLett.77.3865
6. J. P. Perdew, K. Bruke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396[E] (1997). 10.1103/PhysRevLett.78.1396
7. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
8. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); 10.1103/PhysRev.136.B864
9. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
10. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
11. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990).
12. J. P. Perdew and M. Levy, Phys. Rev. Lett. 20, 1884 (1983). 10.1103/PhysRevLett.51.1884
13. R. Merkle, A. Savin, and H. Preuss, J. Chem. Phys. 97, 9216 (1992). 10.1063/1.463297
14. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003). 10.1063/1.1590951
15. M. E. Casida and D. R. Salahub, J. Chem. Phys. 113, 8918 (2000). 10.1063/1.1319649 (Pubitemid 32033357)
16. Y. Imamura, T. Otsuka, and H. Nakai, J. Comput. Chem. 28, 2067 (2007). 10.1002/jcc.20724 (Pubitemid 47153604)
17. Y. Imamura and H. Nakai, Int. J. Quantum Chem. 107, 23 (2007). 10.1002/qua.21025 (Pubitemid 44831365)
18. A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996).
19. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004). 10.1063/1.1688752
20. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
21. N. A. Besley, M. J. G. Peach, and D. J. Tozer, Phys. Chem. Chem. Phys. 11, 10350 (2009). 10.1039/b912718f
22. J. Jaramillo, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 1068 (2003). 10.1063/1.1528936
23. A. Nakata, Y. Imamura, T. Otsuka, and H. Nakai, J. Chem. Phys. 124, 094105 (2006). 10.1063/1.2173987 (Pubitemid 43346520)
24. A. Nakata, Y. Imamura, and H. Nakai, J. Chem. Phys. 125, 064109 (2006). 10.1063/1.2227379
25. A. Nakata, Y. Imamura, and H. Nakai, J. Chem. Theory Comput. 3, 1295 (2007). 10.1021/ct600368f
26. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz Jr., Phys. Rev. Lett. 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
27. P. Mori-Snchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 125, 201102 (2006). 10.1063/1.2403848 (Pubitemid 44847655)
28. O. A. Vydrov, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 126, 154109 (2007). 10.1063/1.2723119 (Pubitemid 46644911)
29. J.-W. Song, M. A. Watson, A. Nakata, and K. Hirao, J. Chem. Phys. 129, 184113 (2008). 10.1063/1.3010372
30. J. F. Janak, Phys. Rev. B 18, 7165 (1978). 10.1103/PhysRevB.18.7165
31. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985). 10.1103/PhysRevB.31.3231
32. R. Ahlrichs, Chem. Phys. Lett. 34, 570 (1975). 10.1016/0009-2614(75) 85564-3
33. A. J. Cohen, P. Mori-Sanchez, and W. Yang, Phys. Rev. B 77, 115123 (2008). 10.1103/PhysRevB.77.115123
34. The OS functional containing the parameter might be based on density functional approximation (DFA) rather than DFT although many widely used functionals also contain a few parameters.
35. J. W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem Phys. 126, 154105 (2007). 10.1063/1.2721532 (Pubitemid 46644908)
36. i. Preliminary tests, however, clarified that the results concerning energies are not sensitive to the value of. Here, = 0.47 is taken from Ref..
37. R. Kobayashi, Y. Imamura, and H. Nakai (unpublished).
38. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
39. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
40. See supplementary material at http://dx.doi.org/10.1063/1.3569030 E-JCPSA6-134-003112 for Tables S1, S2, and S3.
41. W. L. Jolly, K. D. Bomben, and C. J. Eyermann, At. Data Nucl. Data Tables 31, 433 (1984). 10.1016/0092-640X(84)90011-1
42. G. Cooper, J. E. Anderson, and C. E. Brion, Chem. Phys. 209, 61 (1996). 10.1016/0301-0104(96)00079-1
43. U. Salzner and R. Baer, J. Chem. Phys. 131, 231101 (2009). 10.1063/1.3269030
44. A. J. Cohen, P. Mori-Snchez, and W. Yang, J. Chem. Phys. 126, 191109 (2007). 10.1063/1.2741248 (Pubitemid 46794108)
45. T. Tsuneda, J.-W. Song, S. Suzuki, and K. Hirao, J. Chem. Phys. 133, 174101 (2010). 10.1063/1.3491272
46. T. Nakajima and K. Hirao, Chem. Phys. Lett. 302, 383 (1999). 10.1016/S0009-2614(99)00150-5
47. Handbook of Chemistry (Kagaku Binran), 5th ed., edited by Chemical Society of Japan (Maruzen, Tokyo, 2004).
48. E. Livshits and R. Baer, Phys. Chem. Chem. Phys. 9, 2932 (2007). 10.1039/b617919c