Time-dependent density functional response theory of molecular systems: Theory, computational methods, and functionals

Theoretical and Computational Chemistry

Volumn 4, Issue C, 1996, Pages 391-439

  Casida, Mark E ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956972092     PISSN: 13807323     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S1380-7323(96)80093-8     Document Type: Article

References (124)

1. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
2. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
3. Rajagopal A.K. Adv. Chem. Phys. 41 (1980) 59
4. Deb B.M., and Ghosh S.K. J. Chem Phys. 77 (1982) 342
5. Ghosh S.K., and Deb B.M. Chem. Phys. 71 (1982) 295
6. Bartolotti L.J. Phys. Rev. A 24 (1981) 1661
7. Bartolotti L.J. Phys. Rev. A. 26 (1982) 2243
8. Chakravarty S., Fogel M.B., and Kohn W. Phys. Rev. Lett. 43 (1979) 775
9. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
10. Gross E.K.U., and Kohn W. Phys. Rev. Lett. 55 (1985) 2850
11. Gross E.K.U., and Kohn W. Phys. Rev. Lett. 57 (1985) 923
12. Mearns D., and Kohn W. Phys. Rev. A 35 (1987) 4796
13. Gross E.K.U., and Kohn W. Adv. Quant. Chem. 21 (1990) 255
14. Gross E.K.U., Ullrich C.A., and Gossmann U.J. In: Gross E.K.U., and Dreizler R.M. (Eds). Density Functional Theory. NATO ASI series (1994), Pelnum 149
15. to appear. Gross E.K.U., Dobson J.F., and Petersilka M. In: Nalewajski R.F. (Ed). Density Functional Theory (1996), Springer, New York
16. Zangwill A., and Soven P. Phys. Rev. A 21 (1980) 1561
17. Stott M.J., and Zaremba E. Phys. Rev. A 21 (1980) 12
18. Stott M.J., and Zaremba E. Phys. Rev. A 22 (1980) 2293
19. Mahan G.D. Phys. Rev. A 22 (1980) 1780
20. Alonso J.A., Balbás L.C., and Rubio A. Int. J. Quant. Chem. 56 (1995) 499
21. Madjet M., Guet C., and Johnson W.R. Phys. Rev. A 51 (1995) 1327
22. Mahan G.D., and Subbaswamy K.R. Local Density Theory of Polarizability (1990), Plenum Press, New York, New York
23. Levine Z.H., and Soven P. Phys. Rev. Lett. 50 (1983) 2074
24. Levine Z.H., and Soven P. Phys. Rev. A 29 (1984) 625
25. Casida M.E. In: Chong D.P. (Ed). Recent Advances in Density Functional Methods, Part I (1995), World Scientific, Singapore 155
26. Casida M.E., Jamorski C., Bohr F., Guan J., and Salahub D.R. In: Karna S.P., and Yeates A.T. (Eds). Nonlinear Optical Materials: Theory and Modeling (1996), ACS Press, Washington, D.C.
27. Casida M.E., Jamorski C., Bohr F., Guan J., and Salahub D.R. Proceedings of ACS Symposium. Washington, D.C. (1994) 145
28. van Gisbergen S.J.A., Snijders J.G., and Baerends E.J. J. Chem. Phys. 103 (1995) 9347
29. Jamorski C., Casida M.E., and Salahub D.R. J. Chem. Phys. 104 (1996) 5134
30. S.J.A. van Gisbergen, V.P. Osinga O.V. Gritsenko, R. van Leeuwen, J.G. Snijders, and E.J. Baerends, unpublished.
31. Collwell S.M., Handy N.C., and Lee A.M. Phys. Rev. A 53 (1996) 1316
32. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. (in press).
33. Ziegler T., Rauk A., and Baerends E.J. Theor. Chim. Acta 43 (1977) 877
34. Daul C. Int. J. Quant. Chem. 52 (1994) 867
35. Gardet G., Rogemond F., and Chermette H. Theor. Chim. Acta 91 (1995) 91
36. Vignale G., Rasolt M., and Geldard D.J.W. Adv. Quant. Chem. 21 (1990) 235
37. Ying S.C. Nuovo Cimento B23 (1974) 270
38. Peuckert V. J. Phys. C 11 (1978) 4945
39. Ghosh S.K., and Dhara A.K. Phys. Rev. A 38 (1988) 1149
40. Xu B.-X., and Rajagopal. Phys. Rev. A 31 (1985) 2682
41. Dhara A.K., and Ghosh S.K. Phys. Rev. A 35 (1987) 442
42. Vignale G., and Rasolt M. Phys. Rev. Lett. 59 (1987) 2360
43. Vignale G., and Rasolt M. Phys. Rev. B 37 (1988) 10685
44. Colwell S.M., and Handy N.C. Chem. Phys. Lett. 217 (1994) 271
45. Jørgensen P., and Simons J. Second Quantization-based Methods in Quantum Chemistry (1981), Academic, New York
46. Foresman J.B., Head-Gordon M., Pople J.A., and Frish M.J. J. Phys. Chem. 96 (1992) 135
47. Dunlap B.I., Connolly J.W.D., and Sabin J.R. J. Chem. Phys. 71 (1971) 3396
48. Sambe H., and Felton R.H. J. Chem. Phys. 62 (1975) 1122
49. Davidson E.R. J. Comput. Phys. 17 (1975) 87
50. Murray C.W., Racine S.C., and Davidson E.R. J. Comput. Phys. 103 (1992) 382
51. C. Jamorski, M.E. Casida, and D.R. Salahub, unpublished.
52. M. Petersilka and E.K.U. Gross, Int. J. Quant. Chem. Symp. (in press).
53. Oddershede J., Grüner N.E., and Diercksen G.H.F. Chem. Phys. 97 (1985) 303
54. Huber G., and Herzberg G. Spectra of Diatomic Molecules (1979), Van Nostrand, Princeton
55. Ben-Shlomo S.B., and Kaldor U. J. Chem. Phys. 92 (1990) 3680
56. Jaszunski M., Rizzo A., and Yeager D.L. Chem. Phys. 136 (1989) 385
57. Pal S., Rittby M., Bartlett R.J., Sinha D., and Mukherjee D. J. Chem. Phys. 88 (1988) 4357
58. Odershedde J. Adv. Chem. Phys. 69 (1987) 201
59. Zeiss G.D., and Meath W.J. Molec. Phys. 33 (1977) 1155
60. Spackman M.A. J. Chem. Phys. 94 (1991) 1288
61. Packer M.J., Sauer S.P.A., and Oddershede J. J. Chem. Phys. 100 (1994) 8969
62. Carravetta V., Luo Y., and gren H. Chem. Phys. 174 (1993) 141
63. Almbladh C.O., and von Barth U. Phys Rev. B 31 (1985) 3231
64. Russier V. Phys. Rev. B 45 (1992) 8894
65. Janak J.F. Phys. Rev. B 18 (1978) 7165
66. Sham L.J., and Schlüter M. Phys. Rev. Lett. 51 (1983) 1888
67. Perdew J.P., and Levy M. Phys. Rev. Lett. 51 (1983) 1884
68. Dreizler R.M., and Gross E.K.U. Density Functional Theory (1990), Springer-Verlag, New York
69. Guan J., Casida M., Köster A., and Salahub D.R. Phys. Rev. B 52 (1995) 2184
70. McDowell S.A.C., Amos R.D., and Handy N.C. Chem. Phys. Lett. 235 (1995) 1
71. M. Castro, M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub, unpublished.
72. Becke A.D. J. Chem. Phys. 98 (1993) 1372
73. Becke A.D. J. Chem. Phys. 98 (1993) 5648
74. Stampfli P., and Bennemann K.H. Phys. Rev. A 39 (1989) 1007
75. Pachecho J.M., and Eckart W. Z. Phys. D 24 (1992) 65
76. Saito S., Bersch G.F., and Tománek D. Phys. Rev. B 43 (1991) 6804
77. Rubio A., Balbás L.C., and Alonso J.A. Phys. Rev. B 46 (1992) 4891
78. Balbás L.C., Alonso J.A., and Rubio A. Europhys. Lett. 14 (1991) 323
79. Balbás L.C., Rubio A., Alonso J., and Borstel G. J. Chem. Phys. 86 (1989) 799
80. Rubio A., Balbás L.C., and Vega A. Z. Phys. D 12 (1989) 209
81. Rubio A., Balbás L.C., Serra Ll., and Barranco M. Phys. Rev. B 42 (1990) 10950
82. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
83. Becke A.D. Phys. Rev. A 38 (1988) 3098
84. Perdew J.P. Phys. Rev. B 33 (1986) 8822
85. Perdew J.P., and Wang Y. Phys. Rev. B 33 (1986) 8800
86. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
87. van Leeuwen R., and Baerends E.J. Phys. Rev. A 49 (1994) 2421
88. Brundle C.R., and Turner D.W. Proc. R. Soc. London, Ser A 307 (1968) 27
89. Casida M.E., and Chong D.P. Phys. Rev. A 40 (1989) 4837
90. Clough S.A., Beers Y., Klein G.P., and Rothman L.S. J. Chem. Phys. 59 (1973) 2254
91. Guan J., Duffy P., Carter J.T., Chong D.P., Casida K.C., Casida M.E., and Wrinn M. J. Chem. Phys. 98 (1993) 4753
92. Levine Z.H., and Allan D.C. Phys. Rev. Lett. 63 (1989) 1719
93. Zhong H., Levine Z.H., and Wilkins J.W. Phys. Rev. A 43 (1991) 4629
94. Stener M., Decleva P., and Lisini A. J. Phys. B 28 (1995) 4973
95. Fermi E., and Amaldi E. Mem. Acc. Ital. 6 (1934) 117
96. Perdew J.P., and Zunger A. Phys. Rev. B 23 (1981) 5048
97. Senatore G., and Subbaswamy K.R. Phys. Rev. A 34 (1986) 3619
98. Moullet I., and Martins J.L. J. Chem. Phys. 92 (1990) 527
99. Alonso J.A., and Girifalco L.A. Phys. Rev. B 17 (1978) 3735
100. Gunnarsson O., Jonson M., and Lundqvist B.I. Phys. Rev. B 20 (1979) 3136
101. Przybilski H., and Borstil G. Solid State Commun. 49 (1984) 317
102. Przybilski H., and Borstil G. Solid State Commun. 52 (1984) 713
103. Lembarki A., Rogemond F., and Chermette H. Phys. Rev. A 52 (1995) 3704
104. R. Santamaria, Int. J. Quant. Chem. (in press).
105. Casida M.E. Phys. Rev. A 51 (1995) 2005
106. Slater J.C. Phys. Rev. 81 (1951) 385
107. Petersilka M., Gossmann U.J., and Gross E.K.U. Phys. Rev. Lett. 76 (1996) 1212
108. Krieger J.B., Li Y., and Iafrate G.J. Phys. Lett. A 146 (1990) 256
109. 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 191
110. Sharp R.T., and Horton G.K. Phys. Rev. 90 (1953) 317
111. Talman J.D., and Shadwick W.F. Phys. Rev. A 14 (1976) 36
112. Pant M.M., and Talman J.D. Phys. Rev. A 17 (1978) 1819
113. Pant M.M., and Talman J.D. Phys. Lett. 68A (1978) 154
114. Aashamar K., Luke T.M., and Talman J.D. At. Data and Nuclear Data Tables 22 (1978) 443
115. Aashamar K., Luke T.M., and Talman J.D. J. Phys. B 12 (1979) 3455
116. Aashamar K., Luke T.M., and Talman J.D. Phys. Rev. A 19 (1979) 6
117. Aashamar K., Luke T.M., and Talman J.D. J. Phys. B 14 (1981) 803
118. Talman J.D. Computer Physics Comm. 54 (1989) 85
119. Godby R.W., Schlüter M., and Sham L.J. Phys. Rev. B 37 (1988) 10159
120. Ullrich C.A., Gossman U.J., and Gross E.K.U. Phys. Rev. Lett. 74 (1995) 892
121. Grabo T., and Gross E.K.U. Chem. Phys. Lett. 240 (1995) 141
122. Gross E.K.U., Petersilka M., and Grabo T. In: Ziegler T. (Ed). Density Functional Methods in Chemistry (1996), American Chemical Society, Washington D.C.
123. Gritsenko O., van Leeuwen R., van Lenthe E., and Baerends E.J. Phys. Rev. A 51 (1995) 1944
124. Duffy P., Chong D.P., Casida M.E., and Salahub D.R. Phys. Rev. A 50 (1994) 4707