Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals

Journal of Physics Condensed Matter

Volumn 15, Issue 35, 2003, Pages

  Chelikowsky, James R ^a   Kronik, Leeor ^b   Vasiliev, Igor ^c  

^a University of Minnesota ^*  (United States)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^c NEW MEXICO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONS; NANOSTRUCTURED MATERIALS; PROBABILITY DENSITY FUNCTION; SEMICONDUCTOR QUANTUM DOTS;

CONDENSED MATTERS;

GROUND STATE;

EID: 0141493716     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/15/35/201     Document Type: Review

References (128)

1. Canham L T 1990 Appl. Phys. Lett. 57 1046
2. Lockwood D J 1994 Solid State Commun. 92 101
3. Cohen M L and Chelikowsky J R 1989 Electronic Structure and Optical Properties of Semiconductors 2nd edn (Berlin: Springer)
4. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
5. Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
6. Kohn W and Vashishta P 1983 Theory of the Inhomogeneous Electron Gas ed S Lundqvist and N H March (New York: Plenum)
7. Chelikowsky J R and Cohen M L 1992 Handbook of Semiconductors 2nd edn, ed T S Moss and P T Landsberg (Amsterdam: Elsevier)
8. Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
9. Pickett W 1989 Comput. Phys. Rep. 9 115
10. Srivastava G P and Weaire D 1987 Adv. Phys. 36 463
11. Beck T L 2000 Rev. Mod. Phys. 74 1041
12. Chelikowsky J R, Troullier N and Saad Y 1994 Phys. Rev. Lett. 72 1240
13. Chelikowsky J R, Troullier N, Wu K and Saad Y 1994 Phys. Rev. B 50 11355
14. Briggs E L, Sullivan D J and Bernholc J 1995 Phys. Rev. B 52 R5471
15. Gygi F and Galli G 1995 Phys. Rev. B 52 R2229
16. Zumbach G, Modine N A and Kaxiras E 1996 Solid State Commun. 99 57
17. Fattebert J-L and Bernholc J 2000 Phys. Rev. B 62 1713
18. Pask J E, Klein B M, Sterne P A and Fong C Y 2001 Comput. Phys. Commun. 135 1
19. Chelikowsky J R, Kronik L, Vasiliev I, Jain M and Saad Y 2003 Handbook of Numerical Analysis, vol X: Computational Chemistry (Amsterdam: Elsevier) chapter (Using Real Space Pseudopotentials for the Electronic Structure Problem) p 613
20. Calvayrac F, Reinhard P-G, Suraud E and Ullrich C 2000 Phys. Rep. 337 493
21. Fornberg B and Sloan D M 1994 Acta Numer. 94 203
22. Smith G 1978 Numerical Solutions of Partial Differential Equation: Finite Difference Methods 2nd edn (New York: Oxford)
23. Andreoni W 1990 The Chemical Physics of Atomic and Molecular Clusters ed G Scoles (Amsterdam: North-Holland) p 159
24. Gross E K U, Dobson J F and Petersilka M 1996 Density Functional Theory ed R F Nalewajski (Berlin: Springer) p 81
25. Petersilka M, Gossmann U J and Gross E K U 1996 Phys. Rev. Lett. 76 1212
26. Saunders V R and van Lenthe J H 1983 Mol. Phys. 48 923
27. Buenker R J, Peyerimhoff S D and Butscher W 1978 Mol. Phys. 35 771
28. Bernu B, Ceperley D M and Lester W A Jr 1990 J. Chem. Phys. 93 552
29. Bernu B, Ceperley D M and Lester W A Jr 1991 J. Chem. Phys. 95 7782
30. Williamson A J, Grossman J C, Hood R Q, Puzder A and Galli G 2002 Phys. Rev. Lett. 89 196803
31. Sham L J and Rice T M 1966 Phys. Rev. 144 708
32. Hedin L 1965 Phys. Rev. A 139 796
33. Hybertsen M S and Louie S G 1986 Phys. Rev. B 34 5390
34. Casida M 1995 Recent Advances in Density-Functional Methods part I, ed D Chong (Singapore: World Scientific) p 155
35. Casida M 1996 Recent Developments and Applications of Modern Density Functional Theory ed J Seminario (Amsterdam: Elsevier) p 391
36. Vasiliev I, Öǧüt S and Chelikowsky J R 1999 Phys. Rev. Lett. 82 1919
37. Raghavachari K, Ricci D and Pacchioni G 2002 J. Chem. Phys. 116 825
38. Jaramillo J and Scuseria G E 2000 Theor. Chem. Acc. 105 62
39. Hirata S and Head-Gordon M 1999 Chem. Phys. Lett. 314 291
40. Yabana K and Bertsch G F 1996 Phys. Rev. B 54 4484
41. Yabana K and Bertsch G F 1997 Z. Phys. D 42 219
42. Yabana K and Bertseh G F 1999 Int. J. Quantum Chem. 75 55
43. Appel H, Gross E K U and Burke K 2003 Phys. Rev. Lett. 90 043005
44. Burdick W R, Saad Y, Kronik L, Jain I V M and Chelikowsky J R 2003 Comput. Phys. Commun. at press
45. Onida G, Reining L and Rubio A 2002 Rev. Mod. Phys. 74 601
46. Kleinman L and Bylander D M 1982 Phys. Rev. Lett. 48 1425
47. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
48. Ceperley D M 1978 Phys. Rev. B 18 3126
49. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
50. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
51. Louie S G, Froyen S and Cohen M L 1982 Phys. Rev. B 26 1738
52. Stathopoulos A, Öǧüt S, Saad Y, Chelikowsky J R and Kim H 2000 Comput. Sci. Eng. 2 19
53. Morgan R B and Scott D S 1986 SIAM J. Sci. Comput. 7 817
54. Deb B M and Ghosh S K 1982 J. Chem. Phys. 77 342
55. Ghosh S K and Deb B M 1982 Chem. Phys. 71 295
56. Bartolotti L J 1981 Phys. Rev. A 24 1661
57. Bartolotti L J 1982 Phys. Rev. A 26 2243
58. Runge E and Gross E K U 1984 Phys. Rev. Lett. 52 997
59. Gross E K U and Kohn W 1985 Phys. Rev. Lett. 55 2850
60. Gross E K U and Kohn W 1990 Adv. Quantum Chem. 21 255
61. Kootsra F, de Boeji P L and Snijders J G 2000 Phys. Rev. B 62 7071
62. Velde G T et al 2001 J. Comput. Chem. 22 931
63. Reining L, Olevano V, Rubio A and Onida G 2002 Phys. Rev. Lett. 88 066404
64. Kim Y H and Görling A 2002 Phys. Rev. Lett. 89 096402
65. Perdew J P, Burke K and Wang Y 1996 Phys. Rev. B 54 16533
66. Becke A D 1993 J. Chem. Phys. 98 5648
67. Casida M E and Salahub D R 2000 J. Chem. Phys. 113 8918
68. van Leeuwen R and Baerends E J 1994 Phys. Rev. A 49 2421
69. Vasiliev I 2003 Phys. Status Solidi at press
70. Mahan G D 1981 Many-Particle Physics (New York: Plenum)
71. Beck D E 1991 Phys. Rev. B 43 7301
72. Vasiliev I, Öǧüt S and Chelikowsky J R 2002 Phys. Rev. B 65 115416
73. Godby R W, Schlüter M and Sham L J 1987 Phys. Rev. B 35 4170
74. Blase X, Rubio A, Louie S G and Cohen M L 1995 Phys. Rev. B 52 R2225
75. Rojas H N, Godby R W and Needs R J 1995 Phys. Rev. Lett. 74 1827
76. Rohlfing M and Louie S 2000 Phys. Rev. B 62 4927
77. Rohlfing M and Louie S G 1998 Phys. Rev. Lett. 80 3320
78. Kronik L, Ismail-Beigi S, Louie S G and Chelikowsky J R 2003 submitted
79. Ismail-Beigi S and Louie S G 2003 Phys. Rev. Lett. 90 076401
80. Radzig A A and Smirnov B M 1985 Reference Data on Atoms, Molecules and Ions (Berlin: Springer) p 332
81. Itoh U, Toyoshima Y, Onuki H, Washida N and Ibuki T 1986 J. Chem. Phys. 85 4867
82. Furukawa S and Miyasato T 1988 Phys. Rev. B 38 5726
83. Lockwood D J, Wang A and Bryskiewicz B 1994 Solid State Commun. 89 587
84. Wolkin M V, Jorne J, Fauchet P M, Allan G and Delerue C 1999 Phys. Rev. Lett. 82 197
85. Takagahara T and Takeda K 1992 Phys. Rev. B 46 15578
86. Hill N A and Whaley K B 1995 Phys. Rev. Lett. 75 1130
87. Delerue C, Lannoo M and Allan G 1996 Phys. Rev. Lett. 76 3038
88. Delerue C, Allan G and Lannoo M 1993 Phys. Rev. B 48 11024
89. Wang L W and Zunger A 1994 J. Phys. Chem. 100 2394
90. Delley B and Steigmeier E F 1993 Phys. Rev. B 47 1397
91. Baierle R J, Caldas M J, Molinari E and Ossicini S 1997 Solid State Commun. 102 545
92. Franceschetti A, Wang L W and Zunger A 1999 Phys. Rev. Lett. 83 1269
93. Öǧüt S, Chelikowsky J R and Louie S G 1999 Phys. Rev. Lett. 1999 1270
94. Godby R W and White I D 1998 Phys. Rev. Lett. 80 3161
95. Öǧüt S, Chelikowsky J R and Louie S G 1998 Phys. Rev. Lett. 80 3162
96. Öǧüt S, Cheikowsky J R and Louie S G 1997 Phys. Rev. Lett. 79 1770
97. Shanno D F and Phua K H 1978 Math. Program. 14 149
98. Vasiliev I, Öǧüt S and Chelikowsky J R 1999 Phys. Rev. B 60 8477
99. Troparevsky C, Kronik L and Chelikowsky J R 2002 Phys. Rev. B 65 33311
100. Schäfer R and Becker J A 1996 Phys. Rev. B 54 10296
101. Wang L W and Zunger A 1994 J. Phys. Chem. 98 2158
102. Schuppler S et al 1995 Phys. Rev. B 52 4910
103. von Behren J, van Buuren T, Zacharias M, Chimowitz E H and Fauchet P M 1998 Solid State Commun. 105 317
104. Kanemitsu Y et al 1993 Phys. Rev. B 48 2827
105. Lehmann V and Gösele U 1991 Appl. Phys. Lett. 58 856
106. Vasiliev I, Öǧüt S and Chelikowsky J R 2001 Phys. Rev. Lett. 86 1813
107. Vasiliev I, Chelikowsky J R and Martin R M 2002 Phys. Rev. B 65 121302
108. Puzder A, Williamson A J, Grossman J C and Galli G 2002 Phys. Rev. Lett. 88 097401
109. Mitas L, Therrien J, Twesten R, Belomoin G and Nayfeh M H 2001 Appl. Phys. Lett. 78 1918
110. Vasiliev I and Martin R M 2002 Phys. Status Solidi b 233 5
111. Martin E, Delerue C, Allan G and Lannoo M 1994 Phys. Rev. B 50 18258
112. Takagahara T and Takeda K 1996 Phys. Rev. B 53 R4205
113. Chelikowsky J R 2002 MRS Bull. 27 951
114. Alivisatos A P 1996 Science 271 933
115. Murray C B, Norris D J and Bawendi M G 1993 J. Am. Chem. Soc. 115 8706
116. Gorer S and Hodes G 1994 J. Phys. Chem. 89 5338
117. Gal D, Hodes G, Hariskos D, Braunger D and Schock H-W 1998 Appl. Phys. Lett. 73 3135
118. Kuno M, Lee J K, Dabbousi B O and Mikulec F V 1997 J. Chem. Phys. 106 9869
119. Carter A C et al 1997 Phys. Rev. B 55 13822
120. Soloviev V N, Eichhöfer A, Fenske D and Banin U 2001 J. Am. Chem. Soc. 123 2354
121. Wang L and Zunger A 1996 Phys. Rev. B 53 9579
122. Rabani E, Hetenyi B and Berne B J 1999 J. Chem. Phys. 110 5355
123. Deglmann P, Ahlrichs R and Tseresteli K 2002 J. Chem. Phys. 116 1585
124. Eichkorn K and Ahlrichs R 1998 Chem. Phys. Lett. 288 235
125. Troparevsky C, Kronik L and Chelikowsky J R 2003 J. Chem. Phys. 119 2284
126. Landoldt-Börnstein 1983 Numerical Data and Functional Relationships in Science and Technology (Berlin: Springer)
127. Soloviev V N, Eichhöfer A, Fenske D and Banin U 2000 J. Am. Chem. Soc. 122 2673
128. Rogach A L, Koronowsky A, Gao M, Eychmüller A and Weller H J 1999 J. Phys. Chem. B 103 3065