Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations

Journal of Computational Chemistry

Volumn 30, Issue 16, 2009, Pages 2583-2593

  Ayako, Nakata ^a,b   Tsuneda, Takao ^a,b   Hirao, Kimihiko ^a,b  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Core excitation; Density functional theory; Excitation energy; Long range correction; Self interaction correction; Time dependent density functional theory

Indexed keywords

ATOMIC ORBITAL; CORE EXCITATION; CORE-EXCITATION ENERGIES; ELECTRON CUSP; ENERGY CONTRIBUTION; FUNCTIONALS; GAUSSIAN BASIS FUNCTIONS; LONG-RANGE CORRECTION; LONG-RANGE CORRECTIONS; RYDBERG; SELF-INTERACTION CORRECTION; SELF-INTERACTION CORRECTIONS; SELF-INTERACTIONS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

CHARGE TRANSFER; EXCITATION ENERGY; ION EXCHANGE; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 70349906571     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21262     Document Type: Article

References (67)

1. Shirai, S.; Yamamoto, S.; Hyodo, S. J Chem Phys 2004, 121, 7586.
2. Kuramoto, K.; Ehara, M.; Nakatsuji, H.; Kitajima, M.; Tanaka, H.; De Fanis, A.; Tamenori, Y.; Ueda, K. J Electron Spectrosc Relat Phenom 2005, 142, 253.
3. Kuramoto, K.; Ehara, M.; Nakatsuji, H. J Chem Phys 2005, 122, 014304.
4. Ehara, M.; Kuramoto, K.; Nakatsuji, H.; Hoshino, M.; Tanaka, T.; Kitajima, M.; Tanaka, H.; De Fanis, A.; Tamenori, Y.; Ueda, K. J Chem Phys 2006, 125, 114304.
5. Casida, M. E. Recent Advances in Density Functional Methods, Part I; World Scientific: Singapore, 1995; Chapter 5.
6. Bauernschmitt, R.; Ahlrichs, R. Chem Phys Lett 1996, 256, 454.
7. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J Chem Phys 1998, 109, 8218.
8. Hirata, S.; Head-Gordon, M. Chem Phys Lett 1999, 314, 291.
9. Hirata, S.; Head-Gordon, M.; Bartlett, R. J. J Chem Phys 1999, 111, 10774.
10. Jamorski, C.; Casida, M. E.; Salahub, D. R. J Chem Phys 1996, 104, 5134.
11. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J Chem Phys 1998, 108, 4439.
12. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. J Chem Phys 1995, 103, 9347.
13. Imamura, Y.; Nakai, H. Chem Phys Lett 2006, 419, 297.
14. Imamura, Y.; Otsuka, T.; Nakai, H. J Comput Chem 2007, 28, 2067.
15. Imamura, Y.; Nakai, H. Int J Quant Chem 2007, 107, 23.
16. Perdew, J. P.; Zunger, A. Phys Rev B 1981, 23, 5048.
17. Johnson, B. G.; Gonzales, C. A.; Gill, P. W. G.; Pople, J. A. Chem Phys Lett 1994, 221, 100.
18. Vydrov, O. A.; Scuseria, G. E. J Chem Phys 2004, 121, 8187.
19. Vydrov,O. A.; Scuseria, G. E. J Chem Phys 2005, 122, 184107.
20. Vydrov, O. A.; Scuseria, G. E.; Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I. J Chem Phys 2006, 124, 094108.
21. Legrand, C.; Suraud, E.; Reinhard, P. G. J Phys B 2002, 35, 1115.
22. Ciofini, I.; Chermette, H.; Adamo, C. Chem Phys Lett 2003, 380,12.
23. Fermi, E.; Amaldi, E. Accad Ital Rome 1934, 6, 117.
24. Talman, J. D.; Shadwick, W. F. Phys Rev A 1976, 14, 36.
25. Norman, M. R.; Koelling, D. D. Phys Rev B 1984, 30, 5530.
26. Krieger, J. B.; Li, Y.; Iafrate, G. J. Phys Rev A 1992, 46, 5453.
27. Garza, J.; Nichols, J. A.; Dixon, D. A. J Chem Phys 2000, 112,7880.
28. Patchkovskii, S.; Autschbach, J.; Ziegler, T. J Chem Phys 2001,115, 26.
29. Patchkovskii, S.; Ziegler, T. J Chem Phys 2002, 116, 7806.
30. Patchkovskii, S.; Ziegler, T. J Phys Chem A 2002, 106, 1088.
31. Korzdorfer, T.; Kiimmel, S.; Mundt, M. J Chem Phys 2008, 129,014110.
32. Staroverov, V. N.; Scuseria G. E.; Davidson, E. R. J Chem Phys2006, 124, 141103.
33. Tsuneda, T.; Kamiya, M.; Hirao, K. J Comput Chem 2003, 24, 1592.
34. Hu, C-H.; Chong, D. P. Chem Phys Lett 1996, 262, 729.
35. Chong, D. P. J Electron Spectrosc Relat Phenom 2005, 148, 115.
36. Chong, D. P.; Takahata, Y. Chem Phys Lett 2006, 418, 286.
37. Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baer-ends, E. J. J Chem Phys 2000, 112, 1344.
38. Becke, A. D. J Chem Phys 1993, 98, 5648.
39. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
40. Nakata, A.; Imamura, Y.; Ostuka, T.; Nakai, H. J Chem Phys 2006, 124, 094105.
41. Nakata, A.; Imamura, Y.; Nakai, H. J Chem Phys 2006, 125, 064109.
42. Nakata, A.; Imamura, Y.; Nakai, H. J Chem Theory Comput 2007, 3, 1295.
43. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J Chem Phys 2001, 115, 3540.
44. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K.J Chem Phys 2004, 120, 8425.
45. Dreizler, R. M.; Gross, E. K. U. Density-Functional Theory: An Approach to the Quantum Many-Body Problem;Springer-Verlag:Berlin, Heidelberg, 1990.
46. March, N. H. Phys Rev A 1987, 36, 5077.
47. Becke, A. D. Phys Rev A 1988, 38, 3098.
48. Tao, J. J Chem Phys 2001, 115, 3519.
49. Leininger, T.; Stoll, H.; Werner, H.-J.; Savin, A. Chem Phys Lett 1997, 275, 151.
50. Tsuneda, T.; Suzumura, T.; Hirao, K. J Chem Phys 1999, 110, 10664.
51. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
52. Dunning, T. H.; Hay, P. J. Methods of Electronic Structure Theory,Vol. 3; Plenum Press: New York, 1977.
53. Hariharan, P. C.; Pople, J. A. Theor Chim Acta 1973, 28, 213.
54. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.;Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen,K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J Comput Chem 1993, 14, 1347.
55. Gordon, M. S.; Schmidt, M. W. Theory and Applications of Computational Chemistry: the First Forty Years; Elsevier: Amsterdam, 2005; pp. 1167-1189.
56. Ma, Y.; Chen, C. T.; Meigs, G.; Randall, K.; Sette, F. Phys Rev A 1991, 44, 1848.
57. Sivkov, V. N.; Akimov, V. N.; Vinogradov, A. S.; Zimkina, T. M. Opt Spectrosc 1984, 57, 160.
58. Ohno, M.; Decleva, P.; Fronzoni, G. Surf Sci 1993, 284, 372.
59. Chen, C. T.; Ma, Y.; Sette, F. Phys Rev A 1989, 40, 6737.
60. Niu, A. F.; Zhang, Y.; Zhang, W. H.; Li, J. M. Phys Rev A 1998, 57, 1912.
61. Hitchcock, A. P.; Brion, C.E.J Phys B: At Mol Phys 1981,14,4399.
62. Romberg, R.; Kassuhlke, B.; Wiethoff, P.; Menzel, D.; Feulner, P.Chem Phys 2003, 289, 69.
63. Adachi, J.; Kosugi, N.; Shigemasa, E.; Yagishita, A. Chem PhysLett 1999, 309, 427.
64. Becke, A. D. J Chem Phys 1993, 98, 1372.
65. Song, J. W.; Watson, M. A.; Nakata, A.; Hirao, K. J Chem Phys 2008, 129, 184113.
66. Dressler, R.; Allan, M. J Chem Phys 1987, 87, 4510.
67. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Func tional Theory, 2nd ed.; Wiley-VCH: Weinheim, 2002.