Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

Journal of Chemical Physics

Volumn 137, Issue 19, 2012, Pages

  Zhang, Yu ^a   Biggs, Jason D ^a   Healion, Daniel ^a   Govind, Niranjan ^b   Mukamel, Shaul ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

RESONANT INELASTIC X-RAY SCATTERING; RESTRICTED WINDOW; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VALENCE EXCITATIONS; X-RAY ABSORPTION NEAR-EDGE STRUCTURE; XANES;

AMINO ACIDS; RAMAN SPECTROSCOPY; SULFUR; X RAY ABSORPTION NEAR EDGE STRUCTURE SPECTROSCOPY; X RAY SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

CYSTEINE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METHODOLOGY; X RAY PHOTOELECTRON SPECTROSCOPY;

ALGORITHMS; COMPUTER SIMULATION; CYSTEINE; MODELS, CHEMICAL; MODELS, MOLECULAR; PHOTOELECTRON SPECTROSCOPY;

EID: 84870184982     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4766356     Document Type: Article

References (94)

1. J. Ullrich, A. Rudenko, and R. Moshammer, Annu. Rev. Phys. Chem. 63, 635 (2012). 10.1146/annurev-physchem-032511-143720
2. L. Gallmann, C. Cirelli, and U. Keller, Annu. Rev. Phys. Chem. 63, 447 (2012). 10.1146/annurev-physchem-032511-143702
3. G. Doumy, C. Roedig, S.-K. Son, C. I. Blaga, A. D. DiChiara, R. Santra, N. Berrah, C. Bostedt, J. D. Bozek, P. H. Bucksbaum, J. P. Cryan, L. Fang, S. Ghimire, J. M. Glownia, M. Hoener, E. P. Kanter, B. Krässig, M. Kuebel, M. Messerschmidt, G. G. Paulus, D. A. Reis, N. Rohringer, L. Young, P. Agostini, and L. F. DiMauro, Phys. Rev. Lett. 106, 083002 (2011). 10.1103/PhysRevLett.106. 083002
4. J. Marangos, Contemp. Phys. 52, 551 (2011). 10.1080/00107514.2011.607290
5. M. Hoener, L. Fang, O. Kornilov, O. Gessner, S. T. Pratt, M. Ghr, E. P. Kanter, C. Blaga, C. Bostedt, J. D. Bozek, P. H. Bucksbaum, C. Buth, M. Chen, R. Coffee, J. Cryan, L. DiMauro, M. Glownia, E. Hosler, E. Kukk, S. R. Leone, B. McFarland, M. Messerschmidt, B. Murphy, V. Petrovic, D. Rolles, and N. Berrah, Phys. Rev. Lett. 104, 253002 (2010). 10.1103/PhysRevLett.104.253002
6. D. Healion, H. Wang, and S. Mukamel, J. Chem. Phys. 134, 124101 (2011). 10.1063/1.3557057
7. J. D. Biggs, Y. Zhang, D. Healion, and S. Mukamel, J. Chem. Phys. 136, 174117 (2012). 10.1063/1.4706899
8. P. Nozières and C. T. De Dominicis, Phys. Rev. 178, 1097 (1969). 10.1103/PhysRev.178.1097
9. W. H. E. Schwarz and R. J. Buenker, Chem. Phys. 13, 153 (1976). 10.1016/0301-0104(76)80019-5
10. I. V. Schweigert and S. Mukamel, Phys. Rev. Lett. 99, 163001 (2007). 10.1103/PhysRevLett.99.163001 (Pubitemid 47587567)
11. I. V. Schweigert and S. Mukamel, Phys. Rev. A 76, 012504 (2007). 10.1103/PhysRevA.76.012504 (Pubitemid 47115634)
12. I. V. Schweigert and S. Mukamel, J. Chem. Phys. 128, 184307 (2008). 10.1063/1.2839859 (Pubitemid 351707242)
13. I. V. Schweigert and S. Mukamel, Phys. Rev. A 78, 052509 (2008). 10.1103/PhysRevA.78.052509
14. D. M. Healion, I. V. Schweigert, and S. Mukamel, J. Phys. Chem. A 112, 11449 (2008). 10.1021/jp803824a
15. W. J. Hunt and W. A. Goddard III, Chem. Phys. Lett. 3, 414 (1969). 10.1016/0009-2614(69)80154-5
16. H. Ågren, V. Carravetta, O. Vahtras, and L. G. M. Pettersson, Chem. Phys. Lett. 222, 75 (1994). 10.1016/0009-2614(94)00318-1
17. H. Ågren, V. Carravetta, O. Vahtras, and L. G. M. Pettersson, Theor. Chem. Acta 97, 14 (1997). 10.1007/s002140050234 (Pubitemid 127136381)
18. J. C. Slater, Adv. Quantum Chem. 6, 1 (1972). 10.1016/S0065-3276(08) 60541-9
19. J. C. Slater and K. H. Johnsson, Phys. Rev. B 5, 844 (1972). 10.1103/PhysRevB.5.844
20. A. Stener, M. Lisini, and P. Decleva, Chem. Phys. 191, 141 (1995). 10.1016/0301-0104(94)00347-D
21. L. Triguero, L. G. M. Pettersson, and H. Ågren, Phys. Rev. B 58, 8097 (1998). 10.1103/PhysRevB.58.8097
22. C. R. Natoli, D. K. Misemer, S. Doniach, and F. W. Kutzler, Phys. Rev. A 22, 1104 (1980). 10.1103/PhysRevA.22.1104
23. L. Fonda, J. Phys.: Condens. Matter 4, 8269 (1992). 10.1088/0953-8984/4/ 43/004
24. A. L. Ankudinov, B. Ravel, J. J. Rehr, and S. D. Conradson, Phys. Rev. B 58, 7565 (1998). 10.1103/PhysRevB.58.7565
25. B. Hetényi, F. D. Angelis, P. Giannozzi, and R. Car, J. Chem. Phys. 120, 8632 (2004). 10.1063/1.1703526
26. D. Prendergast and G. Galli, Phys. Rev. Lett. 96, 215502 (2006). 10.1103/PhysRevLett.96.215502 (Pubitemid 43824656)
27. M. Taillefumier, D. Cabaret, A.-M. Flank, and F. Mauri, Phys. Rev. B 66, 195107 (2002). 10.1103/PhysRevB.66.195107
28. E. L. Shirley, Phys. Rev. Lett. 80, 794 (1998). 10.1103/PhysRevLett.80. 794
29. J. A. Soininen and E. L. Shirley, Phys. Rev. B 54, 165112 (2001). 10.1103/PhysRevB.64.165112
30. A. D. Dutoi, L. S. Cederbaum, M. Wormit, J. H. Starcke, and A. Dreuw, J. Chem. Phys. 132, 144302 (2010). 10.1063/1.3353161
31. J. J. Rehr and A. L. Ankudinov, Coord. Chem. Rev. 249, 131 (2005). 10.1016/j.ccr.2004.02.014 (Pubitemid 40023315)
32. A. I. Kuleff and L. S. Cederbaum, Phys. Rev. Lett. 98, 083201 (2007). 10.1103/PhysRevLett.98.083201 (Pubitemid 46326110)
33. J. Schirmer, A. B. Trofimov, and G. Stelter, J. Chem. Phys. 109, 4734 (1998). 10.1063/1.477085 (Pubitemid 128672123)
34. U. Ekström, P. Norman, V. Carravetta, and H. Ågren, Phys. Rev. Lett. 97, 143001 (2006). 10.1103/PhysRevLett.97.143001 (Pubitemid 44498329)
35. P. Norman, D. M. Bishop, H. J. A. Jensen, and J. Oddershede, J. Chem. Phys. 115, 10323 (2001). 10.1063/1.1415081 (Pubitemid 34061139)
36. P. Norman, D. M. Bishop, H. J. A. Jensen, and J. Oddershede, J. Chem. Phys. 123, 194103 (2005). 10.1063/1.2107627 (Pubitemid 41636781)
37. M. Linares, S. Stafström, Z. Rinkevicius, and H. Å. P. Norman, J. Phys. Chem. B 115, 5096 (2011). 10.1021/jp103506g
38. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 6735 (1995). 10.1063/1.469147
39. K. Ueda, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, A. D. Fanis, Y. Tamenori, M. Ehara, F. Oyagi, K. Kuramoto, and H. Nakatsuji, Phys. Rev. Lett. 94, 243004 (2005). 10.1103/PhysRevLett.94.243004 (Pubitemid 41638005)
40. K. Kuramoto, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 122, 014304 (2005). 10.1063/1.1824899 (Pubitemid 41047763)
41. K. Kuramoto, M. Ehara, H. Nakatsuji, M. Kitajima, H. Tanaka, A. De Fanis, Y. Tamenori, and K. Ueda, J. Electron Spectrosc. Relat. Phenom. 142, 253 (2005). 10.1016/j.elspec.2004.09.011 (Pubitemid 40191817)
42. M. Ehara, H. Nakatsuji, M. Matsumoto, T. Hatamoto, X. J. Liu, T. Lischke, G. Prümper, T. Tanaka, C. Makochekanwa, M. Hoshino, H. Tanaka, J. R. Harries, Y. Tamenori, and K. Ueda, J. Chem. Phys. 124, 124311 (2006). 10.1063/1.2181144
43. T. Tanaka, K. Ueda, R. Feifel, L. Karlsson, H. Tanaka, M. Hoshino, M. Kitajima, M. Ehara, R. Fukuda, R. Tamaki, and H. Nakatsuji, Chem. Phys. Lett. 435, 182 (2007). 10.1016/j.cplett.2006.12.071 (Pubitemid 46176844)
44. J. Brabec, K. Bhaskaran-Nair, N. Govind, J. Pittner, and K. Kowalski, Applications of the state-specific multireference coupled cluster methods to core-level excitations., J. Chem. Phys. (in press).
45. R. J. Bartlett, Chem. Phys. Lett. 484, 1 (2009). 10.1016/j.cplett.2009. 10.053
46. I. V. Schweigert, V. F. Lotrich, and R. J. Bartlett, J. Chem. Phys. 125, 104108 (2006). 10.1063/1.2212936 (Pubitemid 44396488)
47. I. V. Schweigert and R. J. Bartlett, J. Chem. Phys. 129, 124109 (2008). 10.1063/1.2978171
48. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). 10.1103/PhysRevLett.52.997
49. A. Dreuw and M. Head-Gordon, Chem. Rev. 105, 4009 (2005). 10.1021/cr0505627 (Pubitemid 41741652)
50. D. Jacquemin, B. Mennucci, and C. Adamo, Phys. Chem. Chem. Phys. 13, 16987 (2011). 10.1039/c1cp22144b
51. M. Stener, G. Fronzoni, and M. de Simone, Chem. Phys. Lett. 373, 115 (2003). 10.1016/S0009-2614(03)00543-8 (Pubitemid 36567410)
52. T. Hayashi and A. A. Stuchebrukhov, Proc. Natl. Acad. Sci. U.S.A. 107, 19157 (2010). 10.1073/pnas.1009181107
53. A. T. B. Gilbert, N. A. Besley, and P. M. W. Gill, J. Phys. Chem. A 112, 13164 (2008). 10.1021/jp801738f
54. V. R. Saunders and I. H. Hiller, Int. J. Quantum Chem. 7, 699 (1973). 10.1002/qua.560070407
55. M. F. Guest and V. R. Saunders, Mol. Phys. 28, 819 (1974). 10.1080/00268977400102171
56. M. E. Casida, Recent Advances in Density Functional Methods, Part I (World Scientific, Singapore, 1995).
57. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996). 10.1016/0009-2614(96)00440-X
58. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 302, 375 (1999). 10.1016/S0009-2614(99)00137-2
59. S. Tretiak and S. Mukamel, Chem. Rev. 102, 3171 (2002). 10.1021/cr0101252 (Pubitemid 35381644)
60. E. R. Davidson, J. Comput. Phys. 17, 84 (1975). 10.1016/0021-9991(75) 90065-0
61. N. A. Besley and A. Noble, J. Phys. Chem. C 111, 3333 (2007). 10.1021/jp065160x (Pubitemid 46456230)
62. S. DeBeer-George, T. Petrenko, and F. Neese, Inorg. Chim. Acta 361, 965 (2008). 10.1016/j.ica.2007.05.046
63. K. Ray, S. D. George, E. I. Solomon, K. Wieghardt, and F. Neese, Chem. Eur. J. 13, 2783 (2007). 10.1002/chem.200601425 (Pubitemid 46941853)
64. S. DeBeer-George, T. Petrenko, and F. Neese, J. Phys. Chem. A 112, 12936 (2008). 10.1021/jp803174m
65. M. Valiev, E. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H. van Dam, D. Wang, J. Nieplocha, E. Apra, T. Windus, and W. de Jong, Comput. Phys. Commun. 181, 1477 (2010). 10.1016/j.cpc.2010.04.018
66. K. Lopata, B. E. V. Kuiken, M. Khalil, and N. Govind, J. Chem. Theory Comput. 8, 3284 (2012). 10.1021/ct3005613
67. N. Schmidt, R. Fink, and W. Hieringer, J. Chem. Phys. 133, 054703 (2010). 10.1063/1.3435349
68. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973). 10.1016/0301-0104(73)80059-X
69. C. Fonseca-Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acta 99, 391 (1998). 10.1007/s002149800m26
70. W. Liang, S. A. Fischer, M. J. Frisch, and X. Li, J. Chem. Theory Comput. 7 (11), 3540 (2011). 10.1021/ct200485x
71. A. Nakata, Y. Imamura, and H. Nakai, J. Chem. Phys. 125, 064109 (2006). 10.1063/1.2227379
72. Y. Imamura and H. Nakai, Int. J. Quantum Chem. 107, 23 (2007). 10.1002/qua.21025 (Pubitemid 44831365)
73. J. W. Song, M. A. Watson, A. Nakata, and K. Hirao, J. Chem. Phys. 129, 184113 (2008). 10.1063/1.3010372
74. G. Tu, Z. Rinkevicius, O. Vahtras, H. Ågren, U. Ekström, P. Norman, and V. Carravetta, Phys. Rev. A 76, 022506 (2007). 10.1103/PhysRevA.76. 022506 (Pubitemid 47331079)
75. A. Nakata, Y. Imamura, T. Ostuka, and H. Nakai, J. Chem. Phys. 124, 194105 (2006). 10.1063/1.2173987 (Pubitemid 43346520)
76. Y. Imamura, R. Kobayashi, and H. Nakai, J. Chem. Phys. 134, 124113 (2011). 10.1063/1.3569030
77. N. A. Besley, M. J. G. Peach, and D. J. Tozer, Phys. Chem. Chem. Phys. 11, 10350 (2009). 10.1039/b912718f
78. N. A. Besley and F. A. Asmuruf, Phys. Chem. Chem. Phys. 12, 12024 (2010). 10.1039/c002207a
79. N. T. Maitra, F. Zhang, R. J. Cave, and K. Burke, J. Chem. Phys. 120, 5932 (2004). 10.1063/1.1651060
80. A. Nardelli, G. Fronzoni, and M. Stener, Phys. Chem. Chem. Phys. 13, 480 (2011). 10.1039/c0cp00708k
81. P. Romaniello, D. Sangalli, J. A. Berger, F. Sottile, L. G. Molinari, L. Reining, and G. Onida, J. Chem. Phys. 130, 044108 (2009). 10.1063/1.3065669
82. D. Sangalli, P. Romaniello, G. Onida, and A. Marini, J. Chem. Phys. 134, 034115 (2011). 10.1063/1.3518705
83. P.-O. Löwdin, Phys. Rev. 97, 1474 (1955). 10.1103/PhysRev.97.1474
84. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, C01 Gaussian Inc., Wallingford, CT, 2009.
85. T. D. Crawford, C. D. Sherrill, E. Valeev, J. Fermann, R. King, M. Leininger, S. Brown, C. Janssen, E. Seidl, J. Kenny, and W. Allen, J. Comput. Chem. 28, 1610 (2007). 10.1002/jcc.20573 (Pubitemid 46853799)
86. T. Yanai, D. Tew, and N. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
87. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
88. Y. Zubavichus, A. Shaporenko, M. Grunze, and M. Zharnikov, J. Phys. Chem. A 109, 6998 (2005). 10.1021/jp0535846 (Pubitemid 41263339)
89. F. Jalilehvand, Chem. Soc. Rev. 35, 1256 (2006). 10.1039/b417595f
90. G. Zschornack, Handbook of X-Ray Data (Springer-Verlag, Berlin, 2007).
91. F. M. F. de Groot, Z. W. Hu, M. F. Lopez, G. Kaindl, F. Guillot, and M. Tronc, J. Chem. Phys. 101, 6570 (1994). 10.1063/1.468351
92. L. Campbell and S. Mukamel, J. Chem. Phys. 121, 12323 (2004). 10.1063/1.1814101 (Pubitemid 41046240)
93. B. E. Van Kuiken, N. Huse, H. Cho, M. L. Strader, M. S. Lynch, R. W. Schoenlein, and M. Khalil, J. Phys. Chem. Lett. 3, 1695 (2012). 10.1021/jz300671e
94. D. Healion, J. D. Biggs, and S. Mukamel, Phys. Rev. A 86, 033429 (2012). 10.1103/PhysRevA.86.033429