Double-hybrid density-functional theory made rigorous

Journal of Chemical Physics

Volumn 134, Issue 6, 2011, Pages

  Sharkas, Kamal ^a,b   Toulouse, Julien ^a   Savin, Andreas ^a  

^a SORBONNE UNIVERSITÉ   (France)

^b DEPARTMENT OF MOLECULAR BIOLOGY AND BIOTECHNOLOGY   (Syrian Arab Republic)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ATOMIZATION ENERGIES; CORRELATION ENERGY; DENSITY SCALING; EMPIRICAL PARAMETERS; EXCHANGE-CORRELATION DENSITY; GENERAL CHEMICALS; HARTREE-FOCK EXCHANGES; HYBRID DENSITY-FUNCTIONAL THEORY; HYBRID SCHEME; REACTION BARRIER HEIGHTS; SECOND ORDERS; TEST SETS; TWO PARAMETER;

HARTREE APPROXIMATION;

DENSITY FUNCTIONAL THEORY;

ARTICLE; CHEMICAL MODEL; QUANTUM THEORY;

MODELS, CHEMICAL; QUANTUM THEORY;

EID: 79951804124     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3544215     Document Type: Article

References (82)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. W. Kohn, Rev. Mod. Phys. 71, 1253 (1999). 10.1103/RevModPhys.71.1253
4. S. Kmmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). 10.1103/RevModPhys.80.3
5. S. Grimme, J. Chem. Phys. 124, 034108 (2006). 10.1063/1.2148954 (Pubitemid 43133751)
6. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
7. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
8. T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 8, 4398 (2006). 10.1039/b608478h
9. C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998). 10.1063/1.475428
10. D. C. Graham, A. S. Menon, L. Goerigk, S. Grimme, and L. Radom, J. Phys. Chem. A 113, 9861 (2009). 10.1021/jp9042864
11. A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, and J. M. L. Martin, J. Phys. Chem. A 112, 3 (2008). 10.1021/jp710179r (Pubitemid 351169856)
12. A. Karton, A. Tarnopolsky, J.-F. Lamére, G. C. Schatz, and J. M. L. Martin, J. Phys. Chem. A 112, 12868 (2008). 10.1021/jp801805p
13. Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A 108, 4786 (2004). 10.1021/jp049253v
14. Y. Zhao, B. J. Lynch, and D. G. Truhlar, Phys. Chem. Chem. Phys. 7, 43 (2005). 10.1039/b416937a (Pubitemid 40143825)
15. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 5, 808 (2009). 10.1021/ct800568m
16. J. C. Sancho-Garca and A. J. Pérez-Jiménez, J. Chem. Phys. 131, 084108 (2009). 10.1063/1.3212881
17. Y. Zhang, X. Xu, and W. A Goddard III, Proc. Natl. Acad. Sci. U.S.A. 106, 4963 (2009). 10.1073/pnas.0901093106
18. I. Y. Zhang, Y. Luo, and X. Xu, J. Chem. Phys. 132, 194105 (2010). 10.1063/1.3424845
19. I. Y. Zhang, Y. Luo, and X. Xu, J. Chem. Phys. 133, 104105 (2010). 10.1063/1.3488649
20. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
21. T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 9, 3397 (2007). 10.1039/b704725h
22. T. Benighaus, R. A DiStasio Jr., R. C Lochan, J.-D. Chai, and M. Head-Gordon, J. Phys. Chem. A 112, 2702 (2008). 10.1021/jp710439w
23. J. Harris, Phys. Rev. A 29, 1648 (1984). 10.1103/PhysRevA.29.1648
24. A. Grling and M. Levy, Phys. Rev. B 47, 13105 (1993). 10.1103/PhysRevB.47.13105
25. J. G. ngyn, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 72, 012510 (2005). 10.1103/PhysRevA.72.012510 (Pubitemid 41492496)
26. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A 70, 062505 (2004). 10.1103/PhysRevA.70.062505 (Pubitemid 40213830)
27. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985). 10.1103/PhysRevA.32.2010
28. M. Levy, W. Yang, and R. G. Parr, J. Chem. Phys. 83, 2334 (1985). 10.1063/1.449326
29. M. Levy, Phys. Rev. A 43, 4637 (1991). 10.1103/PhysRevA.43.4637
30. M. Levy and J. P. Perdew, Phys. Rev. B 48, 11638 (1993). 10.1103/PhysRevB.48.11638
31. A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304
32. M. Levy, N. H. March, and N. C. Handy, J. Chem. Phys. 104, 1989 (1996). 10.1063/1.470954
33. M. Ernzerhof, Chem. Phys. Lett. 263, 499 (1996). 10.1016/S0009-2614(96) 01225-0
34. O. V Gritsenko, R. van Leeuwen, and E. J Baerends, Int. J. Quantum Chem., Quantum Chem. Symp. 30, 1375 (1996). 10.1002/(ISSN)1097-461X
35. K. Burke, M. Ernzerhof, and J. P. Perdew, Chem. Phys. Lett. 265, 115 (1997). 10.1016/S0009-2614(96)01373-5
36. M. Ernzerhof, J. P. Perdew, and K. Burke, Int. J. Quantum Chem. 64, 285 (1997). 10.1002/(ISSN)1097-461X
37. M. Seidl, J. P. Perdew, and M. Levy, Phys. Rev. A 59, 51 (1999). 10.1103/PhysRevA.59.51
38. M. Seidl, J. P. Perdew, and S. Kurth, Phys. Rev. A 62, 012502 (2000). 10.1103/PhysRevA.62.012502
39. M. Siedl, J. P. Perdew, and S. Kurth, Phys. Rev. Lett. 84, 5070 (2000). 10.1103/PhysRevLett.84.5070
40. P. Mori-Snchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 124, 091102 (2006). 10.1063/1.2179072 (Pubitemid 43346515)
41. A. J. Cohen, P. Mori-Snchez, and W. Yang, J. Chem. Phys. 126, 191109 (2007). 10.1063/1.2741248 (Pubitemid 46794108)
42. A. J. Cohen, P. Mori-Snchez, and W. Yang, J. Chem. Phys. 127, 034101 (2007). 10.1063/1.2749510 (Pubitemid 47120705)
43. C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997). 10.1016/S0009-2614(97)00651-9
44. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999). 10.1063/1.478401
45. C. Adamo and V. Barone, J. Chem. Phys. 101, 6158 (1999). 10.1063/1.478522
46. E. Fromager and H. J. A. Jensen, Phys. Rev. A 78, 022504 (2008). 10.1103/PhysRevA.78.022504
47. J. G. ngyn, Phys. Rev. A 78, 022510 (2008). 10.1103/PhysRevA.78.022510
48. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian Inc., Wallingford, CT, 2009.
49. MOLPRO, a package of ab initio programs (2008), designed by H.-J. Werner and P. J. Knowles, version 2008.2, H.-J. Werner, P. J. Knowles, R. Lindh
50. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
51. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
52. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 107, 8996 (2003). 10.1021/jp035287b
53. The geometries are available in the Minnesota Database Collection at http://t1.chem.umn.edu/misc/database-group/database-therm-bh/.
54. P. L. Fast, J. Corchado, M. L. Sanchez, and D. G. Truhlar, J. Phys. Chem. A 103, 3139 (1999). 10.1021/jp9900382
55. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991). 10.1063/1.460205
56. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997). 10.1063/1.473182
57. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 3, 569 (2007). 10.1021/ct600281g
58. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
59. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
60. D. Woon and T. Dunning, J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
61. D. Woon and T. Dunning, J. Chem. Phys. 100, 2975 (1994). 10.1063/1.466439
62. V. Barone and C. Adamo, Chem. Phys. Lett. 224, 432 (1994). 10.1016/0009-2614(94)00570-2
63. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
64. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001). 10.1063/1.1383587 (Pubitemid 32795665)
65. I. C. Gerber and J. G. ngyn, Chem. Phys. Lett. 415, 100 (2005). 10.1016/j.cplett.2005.08.060 (Pubitemid 41425851)
66. E. Goll, H.-J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. 7, 3917 (2005). 10.1039/b509242f (Pubitemid 41771859)
67. E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin, Chem. Phys. 329, 276 (2006). 10.1016/j.chemphys.2006.05.020
68. J. Toulouse, F. Colonna, and A. Savin, J. Chem. Phys. 122, 014110 (2005). 10.1063/1.1824896 (Pubitemid 41047753)
69. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
70. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006). 10.1063/1.2409292 (Pubitemid 46013638)
71. I. C. Gerber and J. G. ngyn, Chem. Phys. Lett. 416, 370 (2005). 10.1016/j.cplett.2005.09.059 (Pubitemid 41737692)
72. I. C. Gerber and J. G. ngyn, J. Chem. Phys. 126, 044103 (2007). 10.1063/1.2431644 (Pubitemid 46372678)
73. E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H.-J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. 10, 3353 (2008). 10.1039/b804672g
74. W. Zhu, J. Toulouse, A. Savin, and J. G. ngyn, J. Chem. Phys. 132, 244108 (2010). 10.1063/1.3431616
75. J. Toulouse, W. Zhu, J. G. ngyn, and A. Savin, Phys. Rev. A 82, 032502 (2010). 10.1103/PhysRevA.82.032502
76. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
77. E. Goll, M. Ernst, F. Moegle-Hofacker, and H. Stoll, J. Chem. Phys. 130, 234112 (2009). 10.1063/1.3152221
78. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
79. A. Ruzsinszky, J. P. Perdew, and G. I. Csonka, J. Chem. Theory Comput. 6, 127 (2010). 10.1021/ct900518k
80. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997). 10.1016/S0009-2614(97)00758-6
81. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 116, 1250 (2002). 10.1063/1.1430739 (Pubitemid 34129983)
82. E. Fromager, J. Toulouse, and H. J. A. Jensen, J. Chem. Phys. 126, 074111 (2007). 10.1063/1.2566459