Time-dependent local-density approximation in real time: Application to conjugated molecules

International Journal of Quantum Chemistry

Volumn 75, Issue 1, 1999, Pages 55-66

  Yabana, K ^a   Bertsch, G F ^b  

^a NIIGATA UNIVERSITY   (Japan)

^b UNIVERSITY OF WASHINGTON   (United States)

Author keywords

Conjugated carbon molecules; Optical absorption; Polyenes; Time dependent density functional theory

Indexed keywords

EID: 0002805577     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)75:1<55::AID-QUA6>3.0.CO;2-K     Document Type: Article

References (41)

1. Jones, R. O.; Gunnarsson, O. Rev Mod Phys 1989, 61, 689.
2. Alasia, F.; Broglia, R.; Roman, H.; Serra, L.; Colo, G.; Pacheco, J. J. Phys 1994, B27, L643-9.
3. Koch, H. et al. Chem Phys 1993, 172, 13.
4. Luo, Y. et al. J Phys Chem 1994, 98, 7782.
5. Luo, Y. et al. Phys Rev B 1995, 51, 14949.
6. Feyereisen, M. et al. J Chem Phys 1992, 96, 2978.
7. Yabana, K.; Bertsch, G. F. Phys Rev B 1996, 54, 4484.
8. Yabana, K.; Bertsch, G. F. Z Phys D 1997, 42, 219.
9. Jamorski, C. et al. J. Chem Phys 1996, 104, 5134.
10. Rubio, A.; Alonso, J.; Blase, X.; Balbas, L.; Louie, S.; Phys Rev Lett 1996, 77, 247-250.
11. Casida, M.; Jamorski, C.; Casida, K., Salahub, D. J. Chem Phys 1998, 108, 4439-4449.
12. van Gisbergen, S.; Snijders, J.; Baerends, E. J Chem Phys 1995, 103, 9347-9354.
13. Bauernschmitt, R.; Ahlrichs, R. Chem Phys Lett 1996, 256, 454-464.
14. Dirac, P. A. M. Proc Cambridge Phil Soc, 1930, 26, 376.
15. Petersilka, M.; Grossmann, U.; Gross, E. Phys Rev Lett 1996, 76, 1212.
16. DeBlasio, F. V. et al. Phys Rev Lett 1992, 68, 1663.
17. Vretanar, D. et al. Nucl Phys 1997, 621, 853.
18. Ullrich, C. A.; Gross, E. K. U. Comments At Mol Phys 1997, 33, 211-236.
19. Calvayrac, F.; Reinhard, P. G.; Suraud, E. J Phys B: At Mol Opt Phys 1998, 31, 1367-1377.
20. Chelikowsky, J.; Troullier, N.; Wu, K.; Saad, Y. Phys Rev B 1994, 50, 11355.
21. Flocard, H.; Koonin, S.; Weiss, M. Phys Rev C 1978, 17, 1682.
22. Ceperley, D.; Alder, B. Phys Rev Lett 1980, 45, 566.
23. Perdue, J.; Zunger, A. Phys Rev B 1981, 23, 5048.
24. Troullier, N.; Martins, J. L.; Phys Rev B 1991, 43, 1993.
25. Alippi, P.; La Rocca, P.; Bachelet, G. Phys Rev B 1997, 55, 13855.
26. Yabana, K.; Bertsch, G. F. Phys Rev A to appear; Los Alamos preprint phys/9802017.
27. Kleinman, L.; Bylander, D. Phys Rev Lett 1982, 48, 1425-1428.
28. Mizuno, Y.; Izuyama, T. Prog Theo Phys 1959, 21, 593.
29. Schulten, K.; Ohmire, I.; Karplus, M. J Chem Phys 1976, 64, 4422-4441.
30. Sondheimer, F.; Ben-Efraim, D.; Wolovsky, R. J Am Chem Soc 1961, 83, 1675-1681.
31. Granville, M. F. et al. J Chem Phys 1981, 75, 3765.
32. Birge, R. R. et al. J Am Chem Soc 1982, 104, 1196.
33. Merchan, M.; Gonzales-Luque, R. J Chem Phys 1997, 106, 1112.
34. Debye, P. Polar Molecules, Chemical Catalog: New York, 1929.
35. Hiraya, A.; Shobatake, K. J Chem Phys 1991, 94, 7700.
36. Hashimoto, T.; Nakano, H.; Hirano, K. J Chem Phys 1996, 104, 6244.
37. Koch, E. E.; Otto, A. Chem Phys Lett 1972, 12, 476.
38. Smith, A. L. J Phys B 1996, 29, 4975.
39. Hertel, I. V. et al. Jhys Rev Lett 1992, 68, 784.
40. Champagne, B.; Perpète, E.; van Gisbergen, S.; Baerends, E.; Snijders, J.; Soubra-Ghaoui, C.; Robins; K.; Kirtman, B. J Chem Phys 1998, 104, 10489-10498.
41. Weiss, H.; Ahlrichs, R.; Haeser, M. J Chem Phys 1993, 99, 1262-1270.