Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Journal of Chemical Physics

Volumn 108, Issue 11, 1998, Pages 4439-4449

  Casida, Mark E ^a   Jamorski, Christine ^a,b   Casida, Kim C ^a   Salahub, Dennis R ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000287603     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475855     Document Type: Article

References (75)

1. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
3. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990).
4. E. K. U. Gross, C. A. Ullrich, and U. J. Gossmann, in Density Functional Theory, edited by E. K. U. Gross and R. M. Dreizler, NATO ASI Series (Plenum, New York, 1994), p. 149.
5. M. E. Casida, in Recent Advances in Density Functional Methods, Part 1, edited by D. P. Chong (Singapore, World Scientific, 1995), p. 155.
6. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario, Theoretical and Computational Chemistry Vol. 4 (Elsevier Science, Amsterdam, 1996), p. 391.
7. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory II, edited by R. F. Nalewajski, Vol. 181 of Topics in Current Chemistry (Springer, Berlin, 1996), p. 81.
8. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
9. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
10. M. Petersilka and E. K. U. Gross, Int. J. Quant. Chem. Symp. 30, 181 (1996).
11. A. Zangwill and P. Soven, Phys. Rev. A 21, 156 (1980).
12. K. Nuroh, M. J. Stott, and E. Zaremba, Phys. Rev. Lett. 49, 862 (1982).
13. G. Bertsch, Comput. Phys. Commun. 60, 247 (1990).
14. M. Brack, Rev. Mod. Phys. 65, 677 (1993).
15. A. Rubio, J. A. Alonso, X. Blase, L. C. Balbás, and S. G. Louie, Phys. Rev. Lett. 77, 247 (1996).
16. A. Liebsch, Electronic Excitations at Metal Surfaces (Plenum, New York, 1997).
17. Z. H. Levine and P. Soven, Phys. Rev. Lett. 50, 2074 (1983).
18. Z. H. Levine and P. Soven, Phys. Rev. A 29, 625 (1984).
19. C. Yannouleas, E. Vigezzi, and R. A. Broglia, Phys. Rev. B 47, 9849 (1993).
20. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
21. R. Bauernschmitt, M. Häser, O. Treutler, and R. Ahlrichs, Chem. Phys. Lett. 294, 573 (1997).
22. G. D. Mahan and K. R. Subbaswamy, Local Density Theory of Polarizability (Plenum, New York, 1990).
23. C. O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
24. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
25. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
26. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
27. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
28. A. K. Dhara and S. K. Ghosh, Phys. Rev. A 35, 442 (1987).
29. D. Mearns and W. Kohn, Phys. Rev. A 35, 4796 (1987).
30. V. Peuckert, J. Phys. C 11, 4945 (1978).
31. S. Chakravarty, M. B. Fogel, and W. Kohn, Phys. Rev. Lett. 43, 775 (1979).
32. B. H. Deb and S. K. Ghosh, J. Chem. Phys. 77, 342 (1982).
33. L. J. Bartolotti, Phys. Rev. A 24, 1661 (1981).
34. L. J. Bartolotti, Phys. Rev. A 26, 2243 (1982).
35. H. Kohl and R. M. Dreizler, Phys. Rev. Lett. 56, 1993 (1986).
36. S. J. A. van Gisbergen, V. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 3142 (1996).
37. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Chem. Phys. Lett. 259, 599 (1996).
38. S. J. A. Gisbergen, J. G. Snijders, and E. J. Baerends, Phys. Rev. Lett. 78, 3097 (1997).
39. V. P. Osinga, S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 106, 5091 (1997).
40. deMon-DynaRho version 2, M. E. Casida, C. Jamorski, and D. R. Salahub, University of Montreal.
41. deMon-DynaRho version 1, C. Jamorski, M. E. Casida, and D. R. Salahub, University of Montreal.
42. (a) A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990);
43. (b) Alain St-Amant, Ph.D. Thesis, Université de Montréal (1992);
44. (c) deMon-KS version 1.2, J. W. Andzelm, M. E. Casida, A. Koester, E. Proynov, A. St-Amant, D. R. Salahub, H. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, F. Sim, and A. Vela, deMon Software, University of Montreal, 1995.
45. 2O (p. 132).
46. 2O (p. 132).
47. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
48. A. Sadlej, Theor. Chim. Acta 79, 123 (1991).
49. M. Castro, M. E. Casida, K. C. Casida, C. Jamorski, and D. R. Salahub (unpublished).
50. T. D. Bouman and A. E. Hansen, Chem. Phys. Lett. 117, 461 (1985).
51. V. Galasso, J. Mol. Struct.: THEOCHEM 168, 161 (1988).
52. K. B. Wiberg, C. M. Hadad, J. B. Foresman, and W. A. Chupka, J. Phys. Chem. 96, 10,756 (1992).
53. L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 98, 3151 (1993).
54. W. T. Borden and E. R. Davidson, Acc. Chem. Res. 29, 67 (1996).
55. R. Bauernschmitt and R. Ahlrichs, J. Chem. Phys. 104, 9047 (1996).
56. U. Kaldor and S. B. Ben-Shlomo, J. Chem. Phys. 92, 3680 (1990).
57. E. S. Nielsen, P. Jørgensen, and J. Oddershede, J. Chem. Phys. 73, 6238 (1980).
58. L. B. Harding and W. A. Goddard III, J. Am. Chem. Soc. 99, 677 (1977).
59. H. Nakatsuji, K. Ohta, and K. Hirao, J. Chem. Phys. 75, 2952 (1981).
60. D. J. Clouthier and D. A. Ramsay, Annu. Rev. Phys. Chem. 34, 31 (1983).
61. S. Taylor, D. G. Wilden, and J. Comer, Chem. Phys. 70, 291 (1982).
62. C. Petrongolo, R. J. Buenker, and S. D. Peyerimhoff, J. Chem. Phys. 76, 3655 (1982).
63. M. Jaszuński, A. Rizzo, and D. L. Yeager, Chem. Phys. 136, 385 (1989).
64. D. W. Turner, C. Baker, A. D. Baker, and C. R. Brundle, Molecular Photoelectron Spectroscopy (Wiley, New York, 1970).
65. C. R. Brundle, M. B. Robin, N. A. Kuebler, and H. Basch, J. Am. Chem. Soc. 94, 1451 (1972).
66. G. Bieri and L. Åsbrink, J. Electron Spectrosc. Relat. Phenom. 20, 149 (1980).
67. J. Oddershede, N. E. Grüner, and G. H. F. Diercksen, Chem. Phys. 97, 303 (1985).
68. S. Pal, M. Rittby, R. J. Bartlett, D. Sinha, and D. Mukherjee, J. Chem. Phys. 88, 4357 (1988).
69. M. R. J. Hachey, P. J. Bruna, and F. Grein, J. Phys. Chem. 99, 8050 (1995).
70. M. Merchaan and B. O. Roos, Theor. Chim. Acta 92, 227 (1995).
71. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).
72. P. J. Bruna, M. R. J. Hachey, and F. Grein, J. Phys. Chem. 99, 16576 (1995).
73. H. Nakatsuji, J. Chem. Phys. 80, 3703 (1984).
74. R. J. Buenker, S. D. Peyerimhoff, and S.-K. Shih, Chem. Phys. Lett. 69, 7 (1980).
75. R. B. Buenker and S. D. Peyerimhoff, Chem. Phys. 9, 75 (1976).