Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 20, 2006, Pages

  Tiago, Murilo L ^a   Chelikowsky, James R ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33646734839     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.205334     Document Type: Article

References (128)

1. R. M. Martin, Electronic Structure, Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004);
2. R. G. Parr and W. Yang, Density-functional theory of atoms and molecules (Oxford University Press, Oxford, England, 1989);
3. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.64.1045 64, 1045 (1992).
4. M. S. Hybertsen and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.5390 34, 5390 (1986).
5. L. Hedin and S. Lundqvist, Solid State Physics, edited by, F. Seitz,,, D. Turnbull,, and, H. Ehrenreich, (Academic, New York, 1969), Vol. 23, p. 1.
6. W. G. Aulbur, L. Jönsson, and J. W. Wilkins, Solid State Physics, edited by, F. Seitz,,, D. Turnbull,, and, H. Ehrenreich, (Academic, New York, 2000), Vol. 54, p. 1.
7. A. Görling, H. H. Heinze, S. Ph. Ruzankin, M. Staufer, and N. Rösch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477922 110, 2785 (1999).
8. P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/7/1/126 7, 126 (2005);
9. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.10031 59, 10031 (1999).
10. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.601 74, 601 (2002).
11. M. Rohlfing and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.4927 62, 4927 (2000).
12. M. Rohlfing, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097- 461X(2000)80:4/5<807::AID-QUA28>3.0.CO;2-F 80, 807 (2000).
13. S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4510 80, 4510 (1998);
14. C. D. Spataru, S. Ismail-Beigi, L. X. Benedict, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.077402 92, 077402 (2004);
15. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.1959 82, 1959 (1999);
16. E. Chang, G. Bussi, A. Ruini, and E. Molinari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.196401 92, 196401 (2004);
17. J.-W. van der Horst, P. A. Bobbert, M. A. J. Michels, and H. Bassler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1356015 114, 6950 (2001);
18. P. Puschnig and C. Ambrosch-Draxl, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.056405 89, 056405 (2002).
19. M. L. Tiago, J. E. Northrup, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.115212 67, 115212 (2003).
20. J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.472 86, 472 (2001).
21. H.-J. Eisler, V. C. Sundar, M. G. Bawendi, M. Walsh, H. I. Smith, and V. Klimov, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1485125 80, 4614 (2002);
22. K. Ichimura, S.-K. Oh, and M. Nakagawa, Science SCIEAS 0036-8075 10.1126/science.288.5471.1624 288, 1624 (2000).
23. V. N. Soloviev, A. Eichhöfer, D. Fenske, and U. Banin, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja003598j 123, 2354 (2001);
24. A. P. Alivisatos, Science SCIEAS 0036-8075 271, 933 (1996).
25. T. A. Niehaus, M. Rohlfing, F. Della Sala, A. Di Carlo, and Th. Frauenheim, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.71.022508 71, 022508 (2005).
26. P. H. Hahn, W. G. Schmidt, and F. Bechstedt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.245425 72, 245425 (2005).
27. S. Ismail-Beigi and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.076401 90, 076401 (2003).
28. L. X. Benedict, A. Puzder, A. J. Williamson, J. C. Grossman, G. Galli, J. E. Klepeis, J.-Y. Raty, and O. Pankratov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.085310 68, 085310 (2003).
29. S. Ishii, K. Ohno, Y. Kawazoe, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.155104 63, 155104 (2001);
30. S. Ishii, K. Ohno, Y. Kawazoe, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.245109 65, 245109 (2002).
31. I. Vasiliev, S. Öǧüt, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.115416 65, 115416 (2002).
32. L. Reining, V. Olevano, A. Rubio, and G. Onida, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.066404 88, 066404 (2002).
33. R. Del Sole, O. Pulci, V. Olevano, and A. Marini, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200541153 242, 2729 (2005);
34. U. von Barth, N. E. Dahlen, R. van Leeuwen, and G. Stefanucci, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.235109 72, 235109 (2005).
35. A. Marini, R. Del Sole, and A. Rubio, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.256402 91, 256402 (2003);
36. F. Sottile, V. Olevano, and L. Reining, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.056402 91, 056402 (2003);
37. S. Botti, A. Fourreau, F. Nguyen, Y. O. Renault, F. Sottile, and L. Reining, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.125203 72, 125203 (2005);
38. S. Botti, F. Sottile, N. Vast, V. Olevano, L. Reining, H. C. Weissker, A. Rubio, G. Onida, R. Del Sole, and R. W. Godby, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.155112 69, 155112 (2004);
39. G. Adragna, R. Del Sole, and A. Marini, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.165108 68, 165108 (2003).
40. F. Bruneval, F. Sottile, V. Olevano, R. Del Sole, and L. Reining, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.186402 94, 186402 (2005).
41. F. Sottile, F. Bruneval, A. G. Marinopoulos, L. K. Dash, S. Botti, V. Olevano, N. Vast, A. Rubio, and L. Reining, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20486 102, 684 (2005).
42. M. L. Tiago and J. R. Chelikowsky, Solid State Commun. SSCOA4 0038-1098 136, 333 (2005).
43. E. K. U. Gross and W. Kohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2850 55, 2850 (1985);
44. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. AQCHA9 0065-3276 21, 255 (1990).
45. M. E. Casida, in Recent Advances in Density-Functional Methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Part, p. 155.
46. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475855 108, 4439 (1998).
47. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471140 104, 5134 (1996).
48. G. Strinati, Riv. Nuovo Cimento RNUCAC 0035-5917 11, 1 (1988).
49. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
50. S. L. Adler, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.126.413 126, 413 (1962);
51. N. Wiser, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.129.62 129, 62 (1963).
52. S. Öǧüt, R. Burdick, Y. Saad, and J. R. Chelikowsky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.127401 90, 127401 (2003).
53. R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.10159 37, 10159 (1988).
54. E. L. Shirley and R. M. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.15404 47, 15404 (1993);
55. E. L. Shirley and R. M. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.15413 47, 15413 (1993).
56. L. Hedin, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560560504 56, 445 (1995).
57. R. Del Sole, L. Reining, and R. W. Godby, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.8024 49, 8024 (1994).
58. A. Fleszar and W. Hanke, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.045207 71, 045207 (2005);
59. S. V. Faleev, M. van Schilfgaarde, and T. Kotani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.126406 93, 126406 (2004);
60. W. Ku and A. G. Eguiluz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.126401 89, 126401 (2002);
61. W. Ku and A. G. Eguiluz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.249702 93, 249702 (2004);
62. K. Delaney, P. García-González, A. Rubio, P. Rinke, and R. W. Godby, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.249701 93, 249701 (2004);
63. M. L. Tiago, S. Ismail-Beigi, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.125212 69, 125212 (2004);
64. R. T. M. Ummels, P. A. Bobbert, and W. van Haeringen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.11962 57, 11962 (1998).
65. D. F. DuBois, Ann. Phys. (Paris) ANPHAJ 0003-4169 7, 174 (1959);
66. D. F. DuBois, Ann. Phys. (Paris) ANPHAJ 0003-4169 8, 24 (1959).
67. B. Holm and U. von Barth, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.2108 57, 2108 (1998);
68. U. von Barth and B. Holm, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.8411 54, 8411 (1996);
69. U. von Barth and B. Holm, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.10120 55, 10120 (E) (1997).
70. F. Furche, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1353585 114, 5982 (2001);
71. B. Walker, A. M. Saitta, R. Gebauer, and S. Baroni, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.113001 96, 113001 (2006).
72. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981);
73. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
74. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
75. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.1240 72, 1240 (1994);
76. J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.11355 50, 11355 (1994).
77. NIST Chemistry Webbook, NIST Standard Reference Database, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithesburg, MD, 2001), Number 69 (http://webbook.nist.gov).
78. G. F. Bertsch, A. Schnell, and K. Yabana, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1390513 115, 4051 (2001).
79. S. P. Park, S. S. Kim, J. H. Kim, C. N. Whang, and S. Im, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1471929 80, 2872 (2002).
80. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.45.101 45, 101 (1992).
81. J. F. Janak, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.7165 18, 7165 (1978).
82. C.-G. Zhan, J. A. Nichols, and D. A. Dixon, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0225774 107, 4184 (2003).
83. F. Della Sala and A. Görling, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1398093 115, 5718 (2001).
84. A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 83.5459 83, 5459 (1999).
85. N. O. Lipari, C. B. Duke, and L. Prietronero, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.433192 65, 1165 (1976).
86. M. S. Deleuze, L. Claes, E. S. Kryachko, and J.-P. François, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1589731 119, 3106 (2003).
87. S. Hirata, C.-G. Zhan, E. Aprà, T. L. Windus, and D. A. Dixon, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp035667x 107, 10154 (2003).
88. J. C. Rienstra-Kiracofe, C. J. Barden, S. T. Brown, and H. F. Schaefer III, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp003196y 105, 524 (2001).
89. P. D. Burrow, J. A. Michejda, and K. D. Jordan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452598 86, 9 (1987).
90. I. Vasiliev and R. M. Martin, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.69.052508 69, 052508 (2004).
91. G. Herzberg, Molecular Spectra and Molecular Structure, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, New York, 1966), Vol. III.
92. E. E. Koch and A. Otto, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(72)90011-5 12, 476 (1976).
93. J. Lorentzon, P. Malmquist, M. Fülscher, and B. O. Roos, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01113865 91, 91 (1995).
94. H. H. Heinze, A. Görling, and N. Rösch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.482020 113, 2088 (2000).
95. J. P. Doering, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1672424 51, 2866 (1969).
96. M. Rubio, M. Merchán, E. Orti, and B. O. Roos, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(94)87016-0 179, 395 (1993).
97. G. A. George and G. C. Morris, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(68)90143-4 26, 67 (1968).
98. M. J. S. Dewar and S. D. Worley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1671114 50, 654 (1969).
99. B. C. Lin, C. P. Cheng, and Z. P. M. Lao, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0304529 107, 5241 (2003).
100. T. Heinis, S. Chowdhury, and P. Kebarle, Org. Mass Spectrom. ORMSBG 0030-493X 10.1002/oms.1210280416 28, 358 (1993).
101. A. Zlatkis, C. K. Lee, and W. E. Wentworth, Anal. Chem. ANCHAM 0003-2700 55, 1596 (1983).
102. U. Itoh, Y. Toyoshima, and H. Onuki, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.451721 85, 4867 (1986).
103. L. Mitas, J. Therrien, R. Twesten, G. Belomoin, and M. H. Nayfeh, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1356447 78, 1918 (2001).
104. Y.-H. Kim and A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.096402 89, 096402 (2002).
105. L. E. Brus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.445676 79, 5566 (1983);
106. L. E. Brus, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.447218 80, 4403 (1984).
107. L. A. Cole and J. P. Perdew, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.25.1265 25, 1265 (1982).
108. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.3320 80, 3320 (1998).
109. V. Olevano and L. Reining, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.5962 86, 5962 (2001).
110. M. Born and E. Wolf, Principles of Optics: Electromagnetic Theory of Propagation, Interference and Diffraction of Light, 7th ed. (Cambridge University Press, Cambridge, 1999), Sect. 14.5;
111. J. C. Maxwell-Garnett, Philos. Trans. R. Soc. London PTRMAD 0962-8428 203A, 385 (1904).
112. A. Tsolakidis and R. M. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.125319 71, 125319 (2005).
113. X. Zhao, C. M. Wei, L. Yang, and M. Y. Chou, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.236805 92, 236805 (2004);
114. F. Bruneval, S. Botti, and L. Reining, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.219701 94, 219701 (2005);
115. X. Zhao, C. M. Wei, L. Yang, and M. Y. Chou, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.219702 94, 219702 (2005).
116. W. Hanke, Adv. Phys. ADPHAH 0001-8732 10.1080/00018737800101384 27, 287 (1978).
117. B. Delley and E. F. Steigmeier, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.1397 47, 1397 (1993).
118. A. J. Williamson, J. C. Grossman, R. Q. Hood, A. Puzder, and G. Galli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.196803 89, 196803 (2002).
119. M. M. G. Alemany, M. Jain, L. Kronik, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075101 69, 075101 (2004).
120. G. Baldini and B. Bosacchi, Phys. Status Solidi PHSSAK 0031-8957 38, 325 (1970).
121. M. P. Surh, H. Chacham, and S. G. Louie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.7464 51, 7464 (1995).
122. C. J. Buchenauer and D. B. Fitchen, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.167.846 167, 846 (1968).
123. K. Takiyama, J. Phys. Soc. Jpn. JUPSAU 0031-9015 44, 1627 (1978).
124. C. C. Klick, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.137.A1814 137, A1814 (1965).
125. F. C. Brown, Ch. Gähwiller, H. Fujita, A. B. Kunz, W. Scheifley, and N. Carrera, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.2.2126 2, 2126 (1970).
126. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476538 109, 42 (2003);
127. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477422 109, 7764 (2003).
128. L. Reining, G. Onida, and R. W. Godby, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.R4301 56, R4301 (1997).