Application of time-dependent density-functional theory to molecules and nanostructures

Journal of Molecular Structure: THEOCHEM

Volumn 914, Issue 1-3, 2009, Pages 115-129

  Vasiliev, Igor ^a   del Puerto, Marie Lopez ^b   Jain, Manish ^c,d   Lugo Solis, Alejandro ^a   Chelikowsky, James R ^d  

^a NEW MEXICO STATE UNIVERSITY   (United States)

^b UNIVERSITY OF ST THOMAS   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

DFT; Molecules; Nanostructures; Optical excitations; Pseudopotentials; TDDFT

Indexed keywords

EID: 70349743953     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.04.019     Document Type: Article

References (111)

1. Bhushan B. Springer Handbook of Nanotechnology. first ed. (2004), Springer-Verlag, Berlin Heidelberg
2. Takagahara T., and Takeda K. Phys. Rev. B 46 (1992) 15578
3. Saunders V.R., and van Lenthe J.H. Mol. Phys. 48 (1983) 923
4. Ceperley D.M., and Bernu B. J. Chem. Phys. 89 (1988) 6316
5. Williamson A.J., Grossman J.C., Hood R.Q., Puzder A., and Galli G. Phys. Rev. Lett. 89 (2002) 196803
6. Deb B.M., and Ghosh S.K. J. Chem. Phys. 77 (1982) 342
7. Bartolotti L.J. Phys. Rev. A 26 (1982) 2243
8. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
9. Gross E.K.U., and Kohn W. Phys. Rev. Lett. 55 (1985) 2850
10. Sham L.J., and Rice T.M. Phys. Rev. 144 (1966) 708
11. Hedin L. Phys. Rev. 139 (1965) A796
12. Rohlfing M., and Louie S.G. Phys. Rev. Lett. 80 (1998) 3320
13. Onida G., Reining L., and Rubio A. Rev. Mod. Phys. 74 (2002) 601
14. Hahn P.H., Schmidt W.G., and Bechstedt F. Phys. Rev. B 72 (2005) 245425
15. Tiago M.L., and Chelikowsky J.R. Solid State Commun. 136 (2005) 333
16. Tiago M.L., and Chelikowsky J.R. Phys. Rev. B 73 (2006) 205334
17. del Puerto M.L., Tiago M.L., and Chelikowsky J.R. Phys. Rev. Lett. 97 (2006) 096401
18. del Puerto M.L., Tiago M.L., and Chelikowsky J.R. Phys. Rev. B 77 (2008) 045404
19. Sai N., Tiago M.L., Chelikowsky J.R., and Reboredo F.A. Phys. Rev. B 77 (2006) 161306
20. Tiago M.L., Kent P.R.C., Hood R.Q., and Reboredo F.A. J. Chem. Phys. 129 (2008) 084311
21. Gross E.K.U., Dobson J.F., and Petersilka M. Density functional theory of time-dependent phenomena. In: Nalewajski R.F. (Ed). Density Functional Theory (1996), Springer-Verlag, Berlin 81
22. Casida M.E. Time-dependent density functional response theory for molecules. In: Chong D.P. (Ed). Recent Advances in Density-Functional Methods, Part I (1995), World Scientific, Singapore 155
23. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
24. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
25. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
26. Kleinman L., and Bylander D.M. Phys. Rev. Lett. 48 (1982) 1425
27. Perdew J.P., and Zunger A. Phys. Rev. B 23 (1981) 5048
28. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
29. Burke K., Perdew J.P., and Wang Y. In: Dobson J.F., Vignale G., and Das M.P. (Eds). Electronic Density Functional Theory: Recent Progress and New Directions (1998), Plenum, New York
30. Becke A.D. J. Chem. Phys. 98 (1993) 5648
31. Louie S.G., Froyen S., and Cohen M.L. Phys. Rev. B 26 (1982) 1738
32. Parr R.G., and Wang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
33. Kronik L., Makmal A., Tiago M.L., Alemany M.M.G., Jain M., Huang X.Y., Saad Y., and Chelikowsky J.R. Phys. Stat. Sol. (b) 243 (2006) 1063
34. Soler J.M., Artacho E., Gale J.D., Garcia A., Junquera J., Ordejon P., and Sanchez-Portal D. J. Phys.: Condens. Matter. 14 (2002) 2745
35. Vasiliev I., Öǧüt S., and Chelikowsky J.R. Phys. Rev. Lett. 86 (2001) 1813
36. Vasiliev I., Öǧüt S., and Chelikowsky J.R. Phys. Rev. B 65 (2002) 115416
37. Vasiliev I., and Martin R.M. Phys. Rev. A 69 (2004) 052508
38. van Leeuwen R., and Baerends E.J. Phys. Rev. A 49 (1994) 2421
39. Casida M.E., and Salahub D.R. J. Chem. Phys. 113 (2000) 8918
40. Bernath P.F. Phys. Chem. Chem. Phys. 4 (2002) 1501
41. Tennyson J., Zobov N.F., Williamson R., Polyansky O.L., and Bernath P.F. J. Phys. Chem. Ref. Data 30 (2001) 735
42. Hahn P.H., Schmidt W.G., Seino K., Preuss M., Bechstedt F., and Bernholc J. Phys. Rev. Lett. 94 (2005) 037404
43. Herzberg G. Molecular Spectra and Molecular Structure. Vol. 3 (1966), D. Van Nostrand Company, Inc.
44. Andrejkovics I., and Nagy A. Chem. Phys. Lett. 296 (1998) 489
45. Cai Z., Tozer D.J., and Reimers J.R. J. Chem. Phys. 113 (2000) 7084
46. Vasiliev I., Öǧüt S., and Chelikowsky J.R. Phys. Rev. Lett. 82 (1999) 1919
47. Bell S. J. Mol. Struct. 16 (1965) 205
48. Radzig A.A., and Smirnov B.M. Reference Data on Atoms, Molecules and Ions (1985), Springer-Verlag, New York
49. Yang M., Senet P., and Van Alsenoy C. Int. J. Quantum Chem. 5 (2005) 535
50. Xantheas S.S., and Dunning Jr. T.H. J. Chem. Phys. 99 (1993) 8774
51. Jensen L., Swart M., Duijnen P.T., and Snijders J.G. J. Chem. Phys. 117 (2002) 3316
52. Yoshino K., Esmond J.R., Parkinson W.H., Ito K., and Matsui T. Chem. Phys. 211 (1996) 387
53. Vasiliev I., Öǧüt S., and Chelikowsky J.R. Phys. Rev. Lett. 78 (1997) 4805
54. Wang Q., and Johnson J.K. J. Chem. Phys. 110 (1999) 577
55. Gulseren O., Yildirim T., and Ciraci S. Phys. Rev. B 66 (2002) 121401 R
56. Ye Y., Ahn C.C., Witham C., Fultz B., Liu J., Rinzler A.G., Colbert D., Smith K.A., and Smalley R.E. Appl. Phys. Lett. 74 (1999) 2307
57. Chambers A., Park C., Baker R.T.K., and Rodriguez N.M. J. Phys. Chem. B 102 (1998) 4253
58. Froudakis G.E. J. Phys.: Condens. Matter. 14 (2002) R453
59. Bonzel H.P., Bradshaw A.M., and Ertl G. Physics and Chemistry of Alkali Metal Adsorption (1989), Elsevier, Amsterdam
60. Yagi Y., Briere T.M., Sluiter M.H.F., Kumar V., Farajian A.A., and Kawazoe Y. Phys. Rev. B 69 (2004) 075414
61. Pivetta M., Patthey F., Barke I., Hovel H., Delley B., and Schneider W.-D. Phys. Rev. B 71 (2005) 165430
62. Jo C., Kim C., and Lee Y.H. Phys. Rev. B 65 (2002) 035420
63. Lee R.S., Kim H.J., Fisher J.E., Lefebvre J., Radosavljevic M., Hone J., and Johnson A.T. Phys. Rev. B 61 (2000) 4526
64. Lugo-Solis A., and Vasiliev I. Phys. Rev. B 76 (2007) 235431
65. Rao A.M., Richter E., Bandow S., et al. Science 275 (1997) 187
66. Dubot P., and Cenedese P. Phys. Rev. B 63 (2001) 241402
67. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566
68. Lou L., Österlung L., and Hellsing B. J. Chem. Phys. 112 (2000) 4788
69. Chelikowsky J.R., Troullier N., Jing X., Dean D., Binggeli N., Wu K., and Saad Y. Comp. Phys. Comm. 85 (1995) 325
70. Kornath A., Ludwig R., and Zoermer A. Angew. Chem. Int. Ed. 37 (1998) 1575
71. Burdick W.R., Saad Y., Kronik L., Vasiliev I., Jain M., and Chelikowsky J.R. Comp. Phys. Comm. 156 (2003) 22
72. Ishida H., and Palmer R.E. Phys. Rev. B 46 (1992) 15484
73. Sandell A., Hjortstam O., Nilsson A., Bruhwiler P.A., Eriksson O., Bennich P., Rudolf P., Wills J.M., Johansson B., and Martensson N. Phys. Rev. Lett. 78 (1997) 4994
74. Miyake T., and Saito S. Phys. Rev. B 65 (2002) 165419
75. Liang W.Z., Chen G.H., Li Z.M., and Tang Z.T. Appl. Phys. Lett. 80 (2002) 3415
76. Blase X., Benedict L.X., Shirley E.L., and Louie S.G. Phys. Rev. Lett. 72 (1994) 1878
77. Suenaga K., Sandre E., Colliex C., Pickard C.J., Kataura H., and Iijima S. Phys. Rev. B 63 (2001) 165408
78. Sheats J.R. J. Mater. Res. 19 (2004) 1974
79. Kelley T.W., Baude P.F., Gerlach C., et al. Chem. Mater. 16 (2004) 4413
80. Kulkarni A.P., Tonzola C.J., Babel A., and Jenekhe S.A. Chem. Mater. 16 (2004) 4556
81. Gustafsson G., Cao Y., Treacy G.M., Klavetter F., Colaneri N., and Heeger A.J. Nature 357 (1992) 477
82. Kim J.S., Friend R.H., Cacialli F., Daik R., and Feast W.J. Appl. Phys. Lett. 75 (1999) 1679
83. Tang C.W., van Slyke S.A., and Chen C.H. J. Appl. Phys. 65 (1989) 3610
84. Mori T., Miyachi K., and Mizutani T. J. Phys. D 28 (1995) 1461
85. Curran S.A., Ajayan P.M., Blau W.J., et al. Adv. Mater. 10 (1998) 1091
86. Ago H., Petritsch K., Shaffer M.S.P., Windle A.H., and Friend R. Adv. Mater. 11 (1999) 1281
87. Curran S.A., Ellis A.V., Vijayaraghavan A., and Ajayan P.M. J. Chem. Phys. 120 (2004) 4886
88. Lordi V., Yao N., and Wei J. Chem. Mater. 13 (2001) 733
89. Li Y.H., Xu C., Wei B., et al. Chem. Mater. 14 (2002) 483
90. Vasiliev I., and Curran S.A. Phys. Rev. B 73 (2006) 165420
91. Raghavachari K. J. Chem. Phys. 84 (1986) 5672
92. Hirao M., and Uda T. Surf. Sci. 306 (1994) 87
93. Onida G., and Andreoni W. Chem. Phys. Lett. 243 (1995) 183
94. Baletto F., and Ferrando R. Rev. Mod. Phys. 77 (2005) 371
95. Wilson W.L., Szajowski P.F., and Brus L.E. Science 262 (1993) 1242
96. Hao P.H., Hou X.Y., Zhang F.L., and Wang X. Appl. Phys. Lett. 64 (1994) 3602
97. von Behren J., van Buuren T., Zacharias M., Chimowitz E.H., and Fauchet P.M. Solid State Commun. 105 (1998) 317
98. Belomoin G., Therrein J., and Nayfeh M. Appl. Phys. Lett. 77 (2000) 779
99. Wu X.L., Xiong S.J., Fan D.L., et al. Phys. Rev. B 62 (2000) R7759
100. Holmes J.D., Ziegler K.J., Doty R.C., Pell L.E., Johnston K.P., and Korgel B.A. J. Am. Chem. Soc. 123 (2001) 3743
101. Takagahara T., and Takeda K. Phys. Rev. B 53 (1996) R4205
102. Puzder A., Williamson A.J., Grossman J.C., and Galli G. J. Am. Chem. Soc. 125 (2003) 2786
103. Degoli E., Cantele G., Luppi E., Magri R., Ninno D., Bisi O., and Ossicini S. Phys. Rev. B 69 (2004) 155411
104. Wang X., Zhang R.Q., Niehaus T.A., Frauenheim T., and Lee S.T. J. Phys. Chem. C 111 (2007) 12588
105. Byrd R.H., Lu P., and Nocedal J. SIAM J. Scientific Statist. Comput. 16 (1995) 1190
106. Zhu C., Byrd R.H., and Nocedal J. ACM Trans. Math. Software 23 (1997) 550
107. Hutter J. J. Chem. Phys. 118 (2003) 3928
108. Doltsinis N.L., and Kosov D.S. J. Chem. Phys. 122 (2005) 144101
109. Tavernelli I., Rohrig U.F., and Rothlisberger U. Mol. Phys. 103 (2005) 963
110. Scalmani G., Frisch M.J., Mennucci B., Tomasi J., Cammi R., and Barone V. J. Chem. Phys. 124 (2006) 094107
111. Sitt A., Kronik L., Ismail-Beigi S., and Chelikowsky J.R. Phys. Rev. A 76 (2007) 054501