Gradient-corrected Exchange Potential Functional with the correct asymptotic behaviour

Advances in Quantum Chemistry

Volumn 33, Issue C, 1998, Pages 105-130

  Lembarki, A ^a   Razafinjanahary, H ^a   Chermette, H ^b   Rogemond, F ^b  

^a UNIVERSITÉ LYON 1   (France)

^b INST DE RECHERCHES SUR LA CATALYSE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956823932     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S0065-3276(08)60432-3     Document Type: Chapter

References (101)

1. Perdew J.P., and Burke K. Int. J. Quant. Chem. 57 (1996) 309
2. Levy M., and Perdew J.P. Int. J. Quant. Chem. 49 (1994) 539
3. Neumann R., Nobes R.H., and Handy N.C. Mol. Phys. 87 (1996) 1
4. Perdew J.P., Burke K., and Wang Y. Phys. Rev. B 54 (1996) 16533
5. Levy M. In: Gross E.K.U., and Dreizler R.M. (Eds). Theory Density Functional (1995), Plenum, New-York 11
6. Levy M., and Perdew J.P. Phys Rev. B48 (1993) 11638
7. Jones R.O., and Gunnarson O. Rev. Mod. Phys. 61 (1989) 689
8. Perdew J.P. In: Ziesche P., and Eschrig H. (Eds). Electronic Structure of Solids '91 (1991), Academic Verlag, Berlin
9. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
10. March N.H. Phys. Rev. A 36 (1987) 5077
11. Ziegler T. Can. J. Chem 73 (1995) 743
12. Chermette H. L'Actualité Chimique (Paris) 7 (1996) 10
13. Umrigar C., and Gonze X. In: Browne D.A., et al. (Ed). High Performance Computing and its Application to the Physical Sciences, Proceedings of the Mardi Gras 1993 Conference (1993), World Scientific, Singapore
14. Becke A.D. Phys. Rev. A 38 (1988) 3098
15. Ernzerhof M., Perdew J.P., and Burke K. In: laird B.B., Ross R., and Ziegler T. (Eds). Density Functional methods in Chemistry (1996), American Chemical Society Symposium Series
16. Ernzerhof M., Perdew J.P., and Burke K. In: Nalewajski R. (Ed). Density Functional Theory (1996), Springer, Berlin
17. Ernzerhof M., Perdew J.P., and Burke K. In: Seminario J.M. (Ed). Recent Developments in Density Functional Theory, Theoretical and Computational Chemistry (1997), Elsevier, Amsterdam
18. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
19. Johnson B.G., Gill P.M.W., and Pople J.A. J. Chem. Phys. 98 (1993) 5612
20. Gill P.M.W. Mol. Phys. 89 (1996) 433
21. Stewart P.A., and Gill P.M.W. J. Chem Soc. Trans. 91 (1995) 4337
22. Lee C., Yang W., and Parr R.G. Phys. Rev. B37 (1988) 785
23. Curtiss L.A., Raghavachari K., Trucks G.W., and Pople J.A. J. Chem. Phys. 94 (1991) 7221
24. Engel E., Chevary J.A., MacDonald L.D., and Vosko S.H. Phys. Rev. B 46 (1992) 6671
25. Umrigar C.J., and Gonze X. Phys. Rev. A50 (1994) 3827
26. Proynov E.I., Vela A., and Salahub D.R. Chem. Phys. letters 230 (1994) 419
27. Proynov E.I., Ruiz E., Vela E., and Salahub D.R. Int. J. Quant. Chem. S29 (1995) 61
28. Guo H., Sirois S., Proynov E.I., and Salahub D.R. Theory of Hydrogen Bonds (1997), John Wiley in press
29. Salahub D.R., Fournier R., Mlynarski P., Papai I., StAmant A., and Ushio J. In: Labanowski J.K., and Andzelm J. (Eds). Density Functional in Chemistry (1991), Springer-Verlag 77
30. Goursot A., Papai I., and Daul C.A. Int. J. of Quantum Chem. 52 (1994) 799
31. Becke A.D. J. Phys. Chem. 88 (1988) 2547
32. Becke A.D., and Dickson R.M. J. Phys. Chem. 89 (1988) 2993
33. Becke A.D., and Dickson R.M. J. Phys. Chem. 92 (1990) 3610
34. Gorling A., and Levy M. Int. J. Quant. Chem. 29 (1994) 93
35. Gorling A., and Levy M. Phys. Rev. A 50 (1995) 196
36. Filippi C., Umrigar C.J., and Gonze X. Phys. Rev. A 54 (1996) 4810
37. Levy M., Perdew J.P., and Sahni V. Phys Rev. A 30 (1984) 2745
38. Almbladh C.O., and von Barth U. Phys Rev. B 31 (1985) 3231
39. Perdew J.P., Parr R.G., Levy M., and Balduz J.L. Phys. Rev. Lett. 49 (1982) 1691
40. Baerends E.J., Branchadell V., and Sodupe M. Chem. Phys. Lett. 265 (1997) 481
41. Russier V. Phys Rev. B 45 (1992) 8894
42. van Leeuwen R., and Baerends E.J. Phys. Rev. A 49 (1994) 2421
43. van Leeuwen R., and Baerends E.J. Phys. Rev. A 51 (1995) 170
44. Lembarki A., Rogemond F., and Chermette H. Phys. Rev. A 52 (1995) 3704
45. Przybylski H., and Borstel G. Sol. State Comm. 49 (1984) 317 1984
46. Sol. State Comm. 52 (1984) 713
47. Alonso J.A., and Girifalco L.A. Phys. Rev. B 17 (1978) 3735
48. Gunnarson O., Jonson M., and Lundqvist B.I. Phys. Rev. B 20 (1979) 3136
49. Gritsenko O., Cordero N.A., Rubio A., Balbas L.C., and Alonso J.A. Phys. Rev. A48 (1993) 4197
50. Charlesworth J. Phys. Rev. B 53 (1996) 12667
51. Zemmer P., and Knowles P.J. Phys. Rev. A 51 (1995) 3575
52. Santamaria R. Int. J. Quant. Chem. 61 (1997) 891
53. StAmant A. Thèse (1991), Université de Montreal
54. teVelde B., and Baerends E.J. J. Comp. Physics 99 (1992) 84
55. Baerends E.J., Ellis D.E., and Ros P. Chem. Phys. 2 (1993) 41
56. Amsterdam Density Functional, Theoretical Chemistry (1995), Vrije Universiteit, Amsterdam, The Netherland
57. Barone V. J. Chem. Phys. 101 (1994) 6834
58. J. Chem. Phys. 102 (1994) 384
59. Barone V., Orlandini L., and Adamo C. J. Phys. Chem. 98 (1994) 13185
60. Godbout N., Salahub D.R., Andzelm J., and Wimmer E. Can. J. Chem. 70 (1992) 750
61. Becke A.D. J. Phys. Chem. 85 (1986) 7184
62. Becke A.D. J. Phys. Chem. 84 (1986) 4524
63. Perdew J.P., and Wang Y. Phys. Rev. B33 (1986) 8800
64. Lacks D.J., and Gordon R.G. Phys. Rev. A 47 (1993) 4681
65. dePristo A.E., and Kress J.D. J. Chem. Phys. 86 (1987) 1425
66. Wilson L.C., and Levy M. J. Chem. Phys. B41 (1990) 12930
67. Becke A.D., and Roussel M.E. Phys. Rev. A 39 (1989) 3761
68. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Z. Phys. D 23 (1992) 7
69. Proynov E.I., and Salahub D.R. Int. J. of Quantum Chem. 49 (1994) 67
70. Proynov E.I., and Salahub D.R. Phys. Rev. B49 (1994) 7874
71. Becke A.D. J. Chem. Phys. 104 (1996) 1040
72. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press
73. Fan L., and Ziegler T. J. Chem. Phys. 94 (1991) 6057
74. Lee C., Fitzgerald G., and Yang W. J. Chem. Phys. 98 (1993) 2971
75. Perdew J.P. Phys. Rev. B33 (1986) 8822 1986
76. Erratum 38 (1986) 7406
77. Levy M., and Perdew J.P. Phys. Rev. A32 (1985) 2010
78. van Gisbergen S.J.A., Osinga V.P., Gritsenko O., van Leeuwen R., Snijders J.G., and Baerends E.J. J. Phys. Chem. 105 (1996) 3142
79. H. Chermette, unpublished.
80. M.E. Casida, private communication.
81. Casida M.E. In: Seminario J.M. (Ed). Recent Developments and Applications of Modern Density Functional (1996), Elsevier, Amsterdam 391
82. Wesolowski T.A. J. Chem. Phys. 106 (1997) 8516
83. Wesolowski T.A., and Warshel A. J. Phys. Chem. 97 (1993) 8050
84. Wesolowski T.A., Chermette H., and Weber J. J. Chem. Phys. 105 (1996) 9182
85. Jamorski C., Casida M.E., and Salahub D.R. J. Chem. Phys. 104 (1997) 5134
86. Gill P.M.W., Johnson B.G., and Pople J.A. Phys. Phys. Lett. 197 (1992) 499
87. Plattner D.A., and Houk K.N. J. Am. Chem. Soc. 117 (1995) 4405
88. Grabo T., and Gross E.K.U. Chem. Phys. Lett. 240 (1995) 141
89. Gross E.K.U., Petersilka M., and Grabo T. In: Laird B.B., Ross R., and Ziegler T. (Eds). Density Functional methods in Chemistry (1996), American Chemical Society Symposium Series
90. Krieger J.B., Li Y., and Iafrate G.J. In: Gross E.K.U., and Dreizler R.M. (Eds). Density Functional theory (1995), Plenum Press, New York
91. Krieger J.B., Li Y., and Iafrate G.J. Phys. Rev. B 46 (1992) 5453
92. Goedecker S., and Umrigar C.J. Phys. Rev. A 55 (1997) 1765
93. Becke A.D. J. Chem. Phys. 98 (1993) 5648
94. Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Robb M.A., Cheeseman J.R., Keith T.A., Petersson G.A., Montgomery J.A., Raghavachari K., Al-Laham M.A., Zakrzewski V.G., Ortiz J.V., Foresman J.B., Cioslowski J., Stefanov B.B., Nanayakkara A., Challacombe M., Peng C.Y., Ayala P.Y., Chen W., Wong M.W., Andres J.L., Johnson G., Replogle E.S., Gomperts R., Martin R.L., Fox D.J., Binkley J.S., Defrees D.J., Baker J., Stewart J.P., Head-Gordon M., Gonzalez C., and Pople J.A. Gaussian, Inc., Pittsburgh PA (1995) GAUSSIAN 94 (Revision B.3)
95. Barone V. Chem. Phys. Lett. 233 (1995) 129
96. Chermette H., Razafinjanahary H., and Carrion L. J. Chem. Phys. (1997) to appear
97. Kohn W., Becke A.D., and Parr R.G. J. Phys. Chem. 100 (1996) 12974
98. Gritsenko O., van Leeuwen R., and Baerends E.J. Int. J. Quant. Chem. 57 (1995) 17
99. Gritsenko O., van Leeuwen R., van Lenthe E., and Baerends E.J. Phys. Rev. A 51 (1995) 1944
100. Gritsenko O., and Baerends E.J. Phys. Rev. A 54 (1996) 1957
101. Nelder J.A., and Mead R. Comp. J. 7 (1965) 308