Resonant nonlinear polarizabilities in the time-dependent density functional theory

Journal of Chemical Physics

Volumn 119, Issue 17, 2003, Pages 8809-8823

  Tretiak, S ^a   Chernyak, V ^b  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b Corning Incorporated ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON TRANSITIONS; EQUATIONS OF MOTION; MATRIX ALGEBRA; POLARIZATION; PROBABILITY DENSITY FUNCTION;

COUPLED HARMONIC OSCILLATORS; SUM OF STATES METHOD (SOS);

MOLECULAR DYNAMICS;

EID: 0344036147     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1614240     Document Type: Article

References (84)

1. D. B. Cook, Handbook of Computational Quantum Chemistry (Oxford University Press, New York, 1998).
2. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (McGraw-Hill, New York, 1989).
3. C. J. Cramer, Essentials of Computational Chemistry (Wiley, West Sussex, England, 2002).
4. Nonlinear Optical Properties of Organic Molecules and Crystals, edited by J. Zyss and D. S. Chemla (Academic, Florida, 1987), Vol. 1 and 2.
5. C. Flytzanis and J. Huttler, in Contemporary Nonlinear Optics, edited by G. P. Agrawal and R. W. Boyd (Academic, San Diego, 1992).
6. D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. 94, 195 (1994).
7. J. L. Brédas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. 94, 243 (1994).
8. J. F. Ward, Rev. Mod. Phys. 37, 1 (1965).
9. B. J. Orr and J. F. Ward, Mol. Phys. 20, 513 (1971).
10. J. Ridley and M. C. Zerner, Theor. Chim. Acta 32, 111 (1973).
11. G. Karlsson and M. C. Zerner, Int. J. Quantum Chem. 7, 35 (1973).
12. M. C. Zerner, G. H. Loew, R. F. Kirchner, and U. T. Mueller-Westerhoff, J. Am. Chem. Soc. 102, 589 (1980).
13. G. R. Hutchison, M. A. Ratner, and T. J. Marks, J. Phys. Chem. A 106, 10596 (2002).
14. S. Tretiak and S. Mukamel, Chem. Rev. 102, 3171 (2002).
15. M. Albota, D. Beljonne, J. L. Brédas et al., Science 281, 1653 (1998).
16. S. J. K. Pond, M. Rumi, M. D. Levin, T. C. Parker, D. Beljonne, M. W. Day, J. L. Bredas, S. R. Marder, and J. W. Perry, J. Phys. Chem. A 106, 11470 (2002).
17. Z. G. Soos, S. Ramasesha, and D. S. Galvao, Phys. Rev. Lett. 71, 1609 (1993).
18. Z. G. Soos, D. S. Galvao, and S. Etemad, Adv. Mater. (Weinheim, Ger.) 6, 280 (1994).
19. D. C. Rodenberger, J. R. Heflin, and A. F. Garito, Nature (London) 359, 309 (1992).
20. J. R. Heflin, K. Y. Wong, O. Zamanikhamiri, and A. F. Garito, Phys. Rev. B 38, 1573 (1988).
21. D. Yaron, Phys. Rev. B 54, 4609 (1996).
22. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford, New York, 1995).
23. B. Weiner and S. B. Trickey, Adv. Quantum Chem. 35, 217 (1999).
24. B. Weiner and S. B. Trickey, J. Mol. Struct.: THEOCHEM 501, 65 (2000).
25. V. Chernyak and S. Mukamel, J. Chem. Phys. 104, 444 (1996).
26. V. Chernyak and S. Mukamel, J. Chem. Phys. 112, 3572 (2000).
27. J. Olsen and P. Jørgensen, in Modern Electronic Structure Theory, edited by D. Yarkoni (VCH, New York, 1995), Vol. II.
28. D. J. Thouless, The Quantum Mechanics Of Many-Body Systems (Academic, New York, 1972).
29. J. Linderberg and Y. Ohrn, Propagators in Quantum Chemistry (Academic, London, 1973).
30. H. Sekino and R. J. Bartlett, J. Chem. Phys. 85, 976 (1986).
31. H. Sekino and R. J. Bartlett, J. Chem. Phys. 94, 3665 (1991).
32. S. Mukamel, A. Takahashi, H. X. Wang, and G. H. Chen, Science 266, 250 (1994).
33. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
34. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
35. M. E. Casida, in Recent Advances in Density-Functional Methods, Vol. 3 of Part I, edited by D. A. Chong (World Scientific, Singapore, 1995).
36. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
37. W. Kohn and L. J. Sham, Phys. Rev. A 137, 1697 (1965).
38. H. Appel, E. K. U. Gross, and K. Burke, Phys. Rev. Lett. 90, 043005 (2003).
39. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
40. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
41. P. Deglmann and F. Furche, J. Chem. Phys. 117, 9535 (2002).
42. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
43. F. Furche, J. Chem. Phys. 114, 5982 (2001).
44. H. Larsen, P. Jorgensen, J. Olsen, and T. Helgaker, J. Chem. Phys. 113, 8908 (2000).
45. E. K. U. Gross, J. F. Dobson, and M. Petersilka, Top. Curr. Chem. 181, 81 (1996).
46. P. Hessler, N. T. Maitra, and K. Burke, J. Chem. Phys. 117, 72 (2002).
47. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
48. F. Furche and R. Ahlrichs, J. Chem. Phys. 117, 7433 (2002).
49. R. Bauernschmitt, R. Ahlrichs, F. H. Hennrich, and M. M. Kappes, J. Am. Chem. Soc. 120, 5052 (1998).
50. K. B. Wiberg, R. E. Stratmann, and M. J. Frisch, Chem. Phys. Lett. 297, 60 (1998).
51. C. P. Hsu, G. R. Fleming, M. Head-Gordon, and T. Head-Gordon, J. Chem. Phys. 114, 3065 (2001).
52. S. Hirata, M. Head-Gordon, and R. J. Bartlett, J. Chem. Phys. 111, 10774 (1999).
53. P. Salek, O. Vahtras, T. Helgaker, and H. Agren, J. Chem. Phys. 117, 9630 (2002).
54. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 109, 10644 (1998).
55. R. Baer, Chem. Phys. Lett. 364, 75 (2002).
56. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98 (Revision A. 11) (Gaussian, Inc., Pittsburgh PA, 2002).
57. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
58. R. Ahlrichs, M. Bar, M. Haser, H. Horn, and C. Kolmel, Chem. Phys. Lett. 162, 165 (1989).
59. S. Tretiak, V. Chernyak, and S. Mukamel, J. Am. Chem. Soc. 119, 11408 (1997).
60. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
61. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
62. T. H. Dunning and V. McKoy, J. Chem. Phys. 47, 1735 (1967).
63. T.-I. Shibuya, J. Rose, and V. McKoy, J. Chem. Phys. 58, 500 (1973).
64. J. Paldus and J. Čížek, J. Chem. Phys. 60, 149 (1974).
65. J. Oddershede and P. Jorgensen, J. Chem. Phys. 66, 1541 (1977).
66. J. Linderberg and E. W. Thulstrup, J. Chem. Phys. 49, 710 (1968).
67. S. Rettrup, J. Comput. Phys. 45, 100 (1982).
68. T. H. Dunning and V. McKoy, J. Chem. Phys. 48, 5263 (1967).
69. P. Jorgensen and Y. Öhrn, Chem. Phys. Lett. 18, 261 (1973).
70. J. Čížek and J. Paldus, Phys. Rev. A 3, 525 (1971).
71. J. Paldus and J. Čížek, Chem. Phys. Lett. 3, 1 (1969).
72. V. Chernyak and S. Mukamel, J. Chem. Phys. 111, 4383 (1999).
73. D. J. Thouless, Nucl. Phys. 22, 78 (1961).
74. Y. Saad, Numerical Methods for Large Eigenvalue Problems (Manchester, University Press, 1992).
75. B. N. Parlett, Symmetric Eigenvalue Problem (Prentice Hall, Englewood Cliffs, NJ, 1980).
76. V. Chernyak, M. F. Schulz, S. Mukamel, S. Tretiak, and E. V. Tsiper, J. Chem. Phys. 113, 36 (2000).
77. E. V. Tsiper, J. Phys. B 34, L401 (2001).
78. E. V. Tsiper, JETP Lett. 70, 751 (1999).
79. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
80. J. Olsen, H. J. A. Jensen, and P. Jorgensen, J. Comput. Phys. 74, 265 (1988).
81. T. Meier, S. Tretiak, V. Chernyak, and S. Mukamel, Phys. Rev. B 55, 4960 (1997).
82. S. Tretiak, V. Chernyak, and S. Mukamel. Int. J. Quantum Chem. 70, 711 (1998).
83. G. P. Bartholomew, M. Rumi, S. J. K. Pond, J. W. Perry, S. Tretiak, and G. C. Bazan (in preparation).
84. A. Masunov and S. Tretiak (in preparation).