Developments in excited-state density functional theory

Physics Report

Volumn 311, Issue 2, 1999, Pages 47-94

  Singh, Ranbir ^a,c   Deb, B M ^a,b  

^a PANJAB UNIVERSITY   (India)

^b JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^c CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

Complete ab initio calculations; Density functional methods; Electron correlation; Excited states; Time dependent phenomena

Indexed keywords

EID: 0000766905     PISSN: 03701573     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0370-1573(98)00081-7     Document Type: Article

References (172)

1. P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864. ***
2. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. **
3. W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133. ***
4. M. Levy, Phys. Rev. A 26 (1982) 1200. **
5. E.H. Lieb, Int. J. Quantum Chem. 24 (1983) 243.
6. E.H. Lieb, in: R.M. Dreizler, J. da Providencia (Eds.), Density Functional Methods in Physics, Plenum, New York, 1985. **
7. M. Levy, Proc. Natl. Acad. Sci. USA 76 (1979) 6062. ***
8. M. Levy, J.P. Perdew, in: R.M. Dreizler, J. da Providencia (Eds.), Density Functional Methods in Physics, Plenum, New York, 1985. *
9. J.P. Perdew, Phys. Rev. Lett. 55 (1985) 1665.
10. N.D. Mermin, Phys. Rev. 137 (1965) A1441.
11. W. Kohn, Phys. Rev. Lett. 56 (1986) 2219.
12. O. Gunnarsson, B.I. Lundqvist, Phys. Rev. B 13 (1976) 4274. ***
13. U. Von Barth, Phys. Rev. A 20 (1979) 1693.
14. T. Ziegler, A. Rauk, E.J. Baerends, Theoret. Chim. Acta 43 (1977) 261.
15. T. Ziegler, Chem. Rev. 91 (1991) 651. *
16. C. Daul, Int. J. Quantum Chem. 52 (1994) 867.
17. A.C. Stückl, C.A. Daul, H.U. Güdel, Int. J. Quantum Chem. 61 (1997) 579.
18. A.C. Stückl, C.A. Daul, H.U. Güdel, J. Chem. Phys. 107 (1997) 4606. *
19. C.E. Moore, Atomic Energy Levels, vol. 1, National Bureau of Standards, Washington, DC, 1949.
20. J.C. Slater, The Self-Consistent Field for Molecules and Solids, vol. 4, McGraw-Hill, New York, 1974.
21. A.K. Theophilou, J. Phys. C 12 (1979) 5419. ***
22. A.K. Theophilou, in: N.H. March, B.M. Deb (Eds.), The Single-Particle Density in Physics and Chemistry, Academic Press, London, 1987. **
23. R.M. Dreizler, E.K.U. Gross, Density Functional Theory: An Approach to Quantum Many-Body Problem, Springer, Berlin, 1990.
24. N.H. March, Electron Density Theory of Atoms and Molecules, Academic Press, London, 1992.
25. H. Englisch, R. Englisch, Physica 121 A (1983) 253. *
26. H. Englisch, R. Englisch, J. Phys. A 16 (1983) L693.
27. J. Katriel, J. Phys. C 13 (1980) L375.
28. R.K. Pathak, Phys. Rev. A 29 (1984) 978.
29. N. Hadjisavvas, A.K. Theophilou, Phys. Rev. A 30 (1984) 2183.
30. N. Hadjisavvas, A.K. Theophilou, Phys. Rev. A 32 (1985) 720. *
31. H. Englisch, H. Fieseler, A. Haufe, Phys. Rev. A 37 (1988) 4570. ***
32. H. Englisch, R. Englisch, Phys. Stat. Sol. b 123 (1984) 711.
33. H. Englisch, R. Englisch, Phys. Stat. Sol. b 124 (1984) 373.
34. H. Englisch, R. Englisch, in: R. Kaiser (Ed.), Ergebnisse der 2 Schule junger Wissenschafter zur mathematischen Physik, ZLO MHF, Zwickau, 1985.
35. J.T. Chayes, L. Chayes, M.B. Ruskai, J. Stat. Phys. 38 (1985) 497.
36. J. Katriel, C.J. Appellof, E.R. Davidson, Int. J. Quantum Chem. 19 (1981) 293.
37. W. Kohn, Phys. Rev. Lett. 51 (1983) 1596.
38. D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45 (1980) 566.
39. J.P. Perdew, M. Levy, Phys. Rev. B 31 (1985) 6264. *
40. U. Von Barth, L. Hedin, J. Phys. C 5 (1972) 1629. **
41. D.C. Langreth, M.J. Mehl, Phys. Rev. B 28 (1983) 1809.
42. M. Levy, Phys. Rev. A 52 (1995) R4313.
43. E.K.U. Gross, L.N. Oliveira, W. Kohn, Phys. Rev. A 37 (1988) 2805. **
44. E.K.U. Gross, L.N. Oliveira, W. Kohn, Phys. Rev. A 37 (1988) 2809. ***
45. L.N. Oliveira, E.K.U. Gross, W. Kohn, Phys. Rev. A 37 (1988) 2821. *
46. J.C. Stoddart, K. Davis, Solid State Commun. 42 (1982) 147.
47. W. Kohn, Phys. Rev. A 34 (1986) 737.
48. R. Ǵaspár, Acta Phys. Hung. 35 (1974) 213.
49. A. Nagy, Phys. Rev. A 42 (1990) 4388.
50. A. Nagy, J. Phys. B 24 (1991) 4691.
51. A. Nagy, I. Andrejkovics, J. Phys. B 27 (1994) 233. **
52. A. Nagy, J. Phys. B 29 (1996) 389. *
53. L. Hedin, B.I. Lundqvist, J. Phys. C 4 (1971) 2064.
54. O. Gunnarsson, B.I. Lundqvist, J.W. Wilkins, Phys. Rev. B 10 (1974) 1319.
55. J.P. Perdew, A. Zunger, Phys. Rev. B 23 (1981) 5048.
56. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
57. S.M. Valone, J.F. Capitani, Phys. Rev. A 23 (1981) 2127.
58. J.K.L. MacDonald, Phys. Rev. 46 (1934) 828.
59. L. Fritsche, Phys. Rev. B 33 (1986) 3976. ***
60. J. Cordes, L. Fritsche, Z. Phys. D 13 (1989) 345. *
61. E.S. Kryachko, E.V. Ludena, Energy Density Functional Theory of Many-Electron Systems, Kluwer, Dordrecht, 1990. ***
62. T. Koga, J. Chem. Phys. 95 (1991) 4306. *
63. Y. Accad, C.L. Pekeris, B. Schiff, Phys. Rev. A 4 (1971) 516.
64. C.L. Pekeris, Phys. Rev. 126 (1962) 143, 1470.
65. A.J. Thakkar, V.H. Smith, Jr., Phys. Rev. A 15 (1977) 16.
66. B.M. Deb, S.K. Ghosh, in: N.H. March, B.M. Deb (Eds.), The Single-Particle Density in Physics and Chemistry, Academic Press, London, 1987. **
67. M.K. Harbola, V. Sahni, Phys. Rev. Lett. 62 (1989) 489. **
68. V. Sahni, M.K. Harbola, Int. J. Quantum Chem. Symp. 24 (1990) 569.
69. M.K. Harbola, M. Slamet, V. Sahni, Phys. Lett. A 157 (1991) 60.
70. V. Sahni, Y. Li, M.K. Harbola, Phys. Rev. A 45 (1992) 1434. ***
71. V. Sahni, Phys. Rev. A 55 (1997) 1846. **
72. A. Holas, N.H. March, Phys. Rev. A 51 (1995) 2040. **
73. D.C. Langreth, J.P. Perdew, Solid State Commun. 17 (1975) 1425.
74. J.B. Krieger, Y. Li, G.J. Iafrate, Phys. Rev. A 45 (1992) 101. **
75. K.D. Sen, Chem. Phys. Lett. 188 (1992) 510.
76. R. Singh, B.M. Deb, Proc. Ind. Acad. Sc. (Chem. Sc.) 106 (1994) 1321.
77. R. Singh, Studies on electron densities of many-electron systems, Ph.D. thesis, Panjab University, Chandigarh, 1995.
78. R. Singh, B.M. Deb, J. Mol. Struct. (Theochem) 361 (1996) 33; 369 (1996) 215. *
79. R. Singh, B.M. Deb, J. Mol. Struct. (Theochem) 361 (1996) 33; 369 (1996) 215. *
80. J.C. Slater, Quantum Theory of Atomic Structure, vol. II, McGraw-Hill, New York, 1960.
81. J.H. Wood, J. Phys. B 13 (1980) 1.
82. M. Lannoo, G.A. Baraff, M. Schlüter, Phys. Rev. B 24 (1981) 943.
83. R.M. Dickson, T. Ziegler, Int. J. Quantum Chem. 58 (1996) 681.
84. C. Pollak, A. Rosa, E.J. Baerends, J. Am. Chem. Soc. 119 (1997) 7324.
85. R. Singh, B.M. Deb, J. Chem. Phys. 104 (1996) 5892. **
86. G. Brual, S.M. Rothstein, J. Chem. Phys. 69 (1978) 1177.
87. A.K. Roy, R. Singh, B.M. Deb, J. Phys. B 30 (1997) 4763. **
88. A.K. Roy, R. Singh, B.M. Deb, Int. J. Quantum Chem. 65 (1997) 317. **
89. A.K. Roy, B.M. Deb, Chem. Phys. Lett. 292 (1998) 461. *
90. Y.K. Ho, Phys. Rev. A 48 (1993) 3598.
91. Y.K. Ho, Phys. Rev. A 23 (1981) 2137.
92. P.G. Burke, D.D. McVicar, Proc. Phys. Soc. London 86 (1965) 989.
93. N. Koyama, H. Fukuda, T. Motoyama, M.J. Matsuzawa, J. Phys. B 19 (1986) L331.
94. H. Fukuda, N. Koyama, M.J. Matsuzawa, J. Phys. B 20 (1987) 2959.
95. E. Lindroth, Phys. Rev. A 49 (1994) 4473.
96. Y.K. Ho, A.K. Bhatia, Phys. Rev. A 44 (1991) 2895.
97. Y.K. Ho, J. Callaway, J. Phys. B 18 (1985) 3481.
98. Y.K. Ho, J. Phys. B 12 (1979) L543.
99. Y.K. Ho, J. Phys. B 12 (1979) 387.
100. H. Bachau, F. Martin, A. Riera, M. Yanez, At. Data Nucl. Data Tables 48 (1991) 167.
101. K.T. Chung, B.F. Davis, in: A. Temkin (Ed.), Autoionization: Recent Developments and Applications, Plenum, New York, 1985.
102. K.T. Chung, B.-C. Gou, Phys. Rev. A 52 (1995) 3669.
103. N.A. Piangos, C.A. Nicolaides, Phys. Rev. A 48 (1993) 3578.
104. K.T. Chung, Phys. Rev. A 51 (1995) 844.
105. M. Bylicki, C.A. Nicolaides, Phys. Rev. A 51 (1995) 204.
106. B.F. Davis, K.T. Chung, Phys. Rev. A 42 (1990) 5121.
107. A.K. Roy, B.M. Deb, Phys. Lett. A 234 (1997) 465. *
108. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785. ***
109. F. Bloch, Z. Physik 81 (1933) 363.
110. S.K. Ghosh, B.M. Deb, Chem. Phys. 71 (1982) 295; 91 (1984) 478.
111. S.K. Ghosh, B.M. Deb, Chem. Phys. 71 (1982) 295; 91 (1984) 478.
112. S.K. Ghosh, B.M. Deb, Theor. Chim. Acta 62 (1983) 209; 68 (1985) 336.
113. S.K. Ghosh, B.M. Deb, Theor. Chim. Acta 62 (1983) 209; 68 (1985) 336.
114. S.K. Ghosh, B.M. Deb, J. Mol. Struc. (Theochem) 103 (1983) 163.
115. B.M. Deb, S.K. Ghosh, J. Chem. Phys. 77 (1982) 342. ***
116. L.J. Bartolotti, Phys. Rev. A 24 (1981) 1661. ***
117. L.J. Bartolotti, Phys. Rev. A 26 (1983) 2243; 27 (1983) 2248.
118. L.J. Bartolotti, Phys. Rev. A 26 (1983) 2243; 27 (1983) 2248.
119. L.J. Bartolotti, J. Chem. Phys. 80 (1984) 5687. *
120. L.J. Bartolotti, in: N.H. March, B.M. Deb (Eds.), The Single-Particle Density in Physics and Chemistry, Academic Press, London, 1987. **
121. E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52 (1984) 997. ***
122. A.K. Dhara, S.K. Ghosh, Phys. Rev. A 35 (1987) 442. **
123. R. Ahlberg, O. Goscinski, J. Phys. B 8 (1975) 2149. *
124. A. Zangwill, P. Soven, Phys. Rev. A 21 (1980) 1561.
125. A. Zangwill, P. Soven, Phys. Rev. B 24 (1981) 4121. *
126. V. Peuckert, J. Phys. C 11 (1978) 4945. ***
127. E.K.U. Gross, W. Kohn, Phys. Rev. Lett. 55 (1985) 2850.
128. E.K.U. Gross, W. Kohn, Phys. Rev. Lett. 57 (1986) 923.
129. B.M. Deb, S.K. Ghosh, Int. J. Quantum Chem. 23 (1983) 1. *
130. B.M. Deb, P.K. Chattaraj, Phys. Rev. A 39 (1989) 1696. **
131. B.M. Deb, P.K. Chattaraj, S. Mishra, Phys. Rev. A43 (1991) 1428. *
132. B.K. Dey, B.M. Deb, Int. J. Quantum Chem. 56 (1995) 707. **
133. B.K. Dey, Density functional and quantum fluid dynamical studies of many-electron systems, Ph.D. Thesis, Panjab University, Chandigarh, 1996.
134. W.C. Martin, J. Phys. Chem. Ref. Data 2 (1973) 257.
135. A.K. Das, Ph.D. Thesis, Indian Association for the Cultivation of Science, Calcutta, 1992.
136. D. Ray, P.K. Mukherjee, J. Phys. B 24 (1991) 1214.
137. M.J. Stott, E. Zaremba, Phys. Rev. A 21 (1980) 12; A 22 (1980) 2293.
138. M.J. Stott, E. Zaremba, Phys. Rev. A 21 (1980) 12; A 22 (1980) 2293.
139. C.A. Ullrich, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 74 (1995) 872. ***
140. M. Petersilka, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 76 (1996) 1212. **
141. M. Petersilka, E.K.U. Gross, Int. J. Quantum Chem. Symp. 30 (1996) 1393. *
142. E.K.U. Gross, J.F. Dobson, M. Petersilka, in: R.F. Nalewajski (Ed.), Density Functional Theory, Springer Series on Topics in Current Chemistry, Springer, Berlin, 1996. *
143. M. Petersilka, U.J. Gossmann, E.K.U. Gross, in: J.F. Dobson, G. Vignale, M.P. Das (Eds.), Electronic Density Functional Theory: Recent Progress and Directions, Plenum, New York, 1998.
144. M. Stener, P. Decleva, A. Lisini, J. Phys. B 28 (1995) 4973. **
145. R. van Leeuwen, E.J. Baerends, Phys. Rev. A 49 (1994) 2421.
146. C.E. Moore, Nat. Stand. Ref. Data Ser. 35, vols. I, II and III, National Bureau of Standards, Washington, DC, 1971.
147. G.D. Mahan, K.R. Subbaswamy, Local Density Theory of Polarizability, Plenum, New York, 1990.
148. R.M. Sternheimer, Phys. Rev. 96 (1954) 951.
149. K. Codling, R.P. Madden, D.L. Ederer, Phys. Rev. 155 (1967) 26.
150. D.L. Ederer, Phys. Rev. A 4 (1971) 2263.
151. S.L. Sorsenson, T. Aberg, J. Tulkki, E. Rachlew-Källne, G. Sundström, M. Kirm, Phys. Rev. A 50 (1994) 1218.
152. M.E. Casida, in: D.P. Chong (Ed.), Recent Advances in Density Functional Theory, vol. 1, World Scientific, Singapore, 1995. **
153. C. Jamorski, M.E. Casida, D.R. Salahub, J. Chem. Phys. 104 (1996) 5134. ***
154. M.J. Packer, S.P.A. Sauer, J. Oddershede, J. Chem. Phys. 100 (1994) 8969.
155. U. Kaldor, S.B. Ben-Schlomo, J. Chem. Phys. 92 (1990) 3680.
156. J. Oddershede, N.E. Grüner, G.H.F. Diercksen, Chem. Phys. 97 (1985) 303.
157. K. Huber, G. Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, 1979.
158. R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 256 (1996) 454. *
159. A.D. Becke, J. Chem. Phys. 98 (1993) 5648. **
160. C.A. Ullrich, U.J. Gossmann, E.K.U. Gross, Ber. Bunsenges. Phys. Chem. 99 (1995) 488. **
161. B.K. Dey, B.M. Deb, Int. J. Quantum Chem. 67 (1998) 251. *
162. U. Saalmann, R. Schmidt, Phys. Rev. Lett. 80 (1998) 3213. *
163. A.S. Bamzai, B.M. Deb, Rev. Mod. Phys. 53 (1981) 95,593. **
164. C.A. Nicolaides, D.R. Beck (Eds.), Excited States in Quantum Chemistry, Reidel, Dordrecht, 1979. *
165. H. Nakatsuji, K. Hirao, J. Chem. Phys. 68 (1978) 2053.
166. H. Nakatsuji, Chem. Phys. Lett. 59 (1978) 362.
167. H. Nakatsuji, Chem. Phys. Lett. 67 (1979) 329.
168. H. Nakatsuji, Int. J. Quant. Chem. Symp. 17 (1983) 241.
169. M. Perić, B. Engels, S.D. Peyerimhoff, in: S.R. Langhoff (Ed.), Quantum Mechanical Structure Calculations with Chemical Accuracy, Kluwer, Dordrecht, 1995.
170. J.F. Stanton, R.J. Bartlett, J. Chem. Phys. 98 (1993) 7029.
171. S. Grimme, Chem. Phys. Lett. 259 (1996) 128.
172. M. Domke, T. Mandel, A. Puschmann, C. Xue, D.A. Shirley, G. Kaindl, H. Petersen, P. Kuske, Rev. Sci. Instrum. 63 (1992) 80.