Progress in the development of exchange-correlation functionals

Theory and Applications of Computational Chemistry: The First Forty Years

Volumn , Issue , 2005, Pages 669-724

  Scuseria, Gustavo E ^a   Staroverov, Viktor N ^a  

^a RICE UNIVERSITY   (United States)

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EID: 33751339372     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/B978-044451719-7/50067-6     Document Type: Chapter

References (314)

1. Parr R.G. Annu. Rev. Phys. Chem. 1983, 34:631.
2. Fermi E.Z. Phys. 1928, 48:73. reprinted in English in Ref. [6].
3. Dirac P.A.M. Proc. Camb. Phil. Soc. 1930, 26:376.
4. Gombás P. Die statistische Theorie des Atoms und ihre Anwendungen 1949, Springer, Amsterdam.
5. March N.H. Adv. Phys. 1957, 6:1.
6. March N.H. Self-consistent fields in atoms: Hartree and Thomas-Fermi atoms 1975, Pergamon, Wien.
7. Lieb E.H. Rev. Mod. Phys. 1981, 53:603.
8. Lieb E.H. Rev. Mod. Phys. 1982, 54:311(E).
9. Gáspár R. Acta Phys. Hung. 1954, 3:263.
10. Slater J.C. Phys. Rev. 1951, 81:385.
11. Slater J.C. Adv. Quantum Chem. 1972, 6:1.
12. Slater J.C. Int. J. Quantum Chem. Symp. 1975, 9:7.
13. Teller E. Rev. Mod. Phys. 1962, 34:627.
14. Balàzs N.L. Phys. Rev. 1967, 156:42.
15. Catto I., Lions P.L. Commun. Part. Diff. Eq. 1992, 17:1051.
16. Hohenberg P., Kohn W. Phys. Rev. 1964, 136:B864.
17. Kohn W. Highlights of condensed-matter theory 1985, North-Holland, Oxford. F. Bassani, F. Fumi, M.P. Tosi (Eds.).
18. Kohn W., Sham L.J. Phys. Rev. 1965, 140:A1133.
19. Kohn W., Becke A.D., Parr R.G. J. Phys. Chem. 1996, 100:12974.
20. Parr R.G., Yang W. Annu. Rev. Phys. Chem. 1995, 46:701.
21. Parr R.G., Yang W. Density-functional theory of atoms and molecules 1989, Oxford University Press, Amsterdam.
22. Gill P.M.W. Encyclopedia of computational chemistry 1998, 678. Wiley, New York. P.V.R. Schleyer (Ed.).
23. Koch W., Holthausen M.C. A chemist's guide to density functional theory 2000, Wiley-VCH, New York.
24. Perdew J.P., Kurth S. A primer in density functional theory 2003, Springer, Weinheim. C. Fiolhais, F. Nogueira, M. Marques (Eds.).
25. Kohanoff J., Gidopoulos N.I. Handbook of molecular physics and quantum chemistry, Molecular electronic structure 2003, Vol. 2. Wiley, Berlin. S. Wilson (Ed.).
26. Local density approximations in quantum chemistry and solid state physics 1984, Plenum, Chichester. J.P. Dahl, J. Avery (Eds.).
27. Density functional methods in physics, NATO ASI Series 1985, Vol. B123. Plenum, New York. R.M. Dreizler, J. da Providência (Eds.).
28. Dreizler R.M., Gross E.K.U. Density functional theory 1990, Springer, New York.
29. Kryachko E.S., Ludeña E.V. Energy density functional theory of many-electron systems 1990, Kluwer, Berlin.
30. Density functional theory, NATO ASI Series 1995, Vol. B337. Plenum, Dordrecht. E.K.U. Gross, R.M. Dreizler (Eds.).
31. Modern density functional theory: A tool for chemistry 1995, Elsevier, New York. J.M. Seminario, P. Politzer (Eds.).
32. Recent developments and applications of modern density functional theory 1996, Elsevier, Amsterdam. J.M. Seminario (Ed.).
33. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian 03, Revision C.2, Gaussian, Inc., Wallingford, CT, 2004.
34. Wang Y.A., Carter E.A. Theoretical methods in condensed phase chemistry 2000, Kluwer, Amsterdam. S.D. Schwartz (Ed.).
35. Sahni V. Quantal density functional theory 2004, Springer, Dordrecht.
36. Ludeña E.V., Kryachko E.S., Koga T., López-Boada R., Hinze J., Maldonado J., Valderrama E. Modern density functional theory: A tool for chemistry, Theoretical and computational chemistry 1995, Vol. 2:75. Elsevier, Berlin. J.M. Seminario, P. Politzer (Eds.).
37. Levy M. Proc. Natl. Acad. Sci. USA 1979, 76:6062.
38. Iyengar S.S., Ernzerhof M., Maximoff S.N., Scuseria G.E. Phys. Rev. A 2001, 63:052508.
39. Hohenberg P.C., Kohn W., Sham L.J. Adv. Quantum Chem. 1990, 21:7.
40. Kohn W. Rev. Mod. Phys. 1999, 71:1253.
41. Savin A., Colonna F., Pollet R. Int. J. Quantum Chem. 2003, 93:166.
42. Epstein S.T. The force concept in chemistry 1981, Van Nostrand, Amsterdam. B.M. Deb (Ed.).
43. Harris J., Jones R.O. J. Phys. F 1974, 4:1170.
44. Langreth D.C., Perdew J.P. Solid State Commun. 1975, 17:1425.
45. Langreth D.C., Perdew J.P. Phys. Rev. B 1977, 15:2884.
46. Gunnarsson O., Lundqvist B.I. Phys. Rev. B 1976, 13:4274.
47. McWeeny R., Sutcliffe B.T. Sutcliffe, Methods of molecular quantum mechanics 1969, Academic Press, New York.
48. Sharp R.T., Horton G.K. Phys. Rev. 1953, 90:317.
49. Talman J.D., Shadwick W.F. Phys. Rev. A 1976, 14:36.
50. Grabo T., Kreibich T., Kurth S., Gross E.K.U. Strong coulomb correlations in electronic structure calculations: Beyond the local density approximation 2000, Gordon and Breach, London. V.I. Anisimov (Ed.).
51. Ivanov S., Hirata S., Bartlett R.J. Phys. Rev. Lett. 1999, 83:5455.
52. Ivanov S., Hirata S., Bartlett R.J. J. Chem. Phys. 2002, 116:1269.
53. Engel E., Dreizler R.M. J. Comput. Chem. 1999, 20:31.
54. Gritsenko O.V., Baerends E.J. Phys. Rev. A 2001, 64:042506.
55. Yang W., Wu Q. Phys. Rev. Lett. 2002, 89:143002.
56. Kümmel S., Perdew J.P. Phys. Rev. B 2003, 68:035103.
57. von Barth U., Hedin L.J. Phys. C: Solid State Phys. 1972, 5:1629.
58. Pant M.M., Rajagopal A.K. Solid State Commun. 1972, 10:1157.
59. Maximoff S.N., Scuseria G.E. Chem. Phys. Lett. 2004, 390:408.
60. Schmider H.L., Becke A.D. J. Mol. Struct. (THEOCHEM) 2000, 527:51.
61. Schmider H.L., Becke A.D. J. Chem. Phys. 2002, 116:3184.
62. Maximoff S.N., Ernzerhof M., Scuseria G.E. J. Chem. Phys. 2002, 117:3074.
63. Colwell S.M., Handy N.C. Chem. Phys. Lett. 1994, 217:271.
64. Lee A.M., Colwell S.M., Handy N.C. Chem. Phys. Lett. 1994, 229:225.
65. Lee A.M., Handy N.C., Colwell S.M. J. Chem. Phys. 1995, 103:10095.
66. Becke A.D. Can. J. Chem. 1996, 74:995.
67. Becke A.D. J. Chem. Phys. 2002, 117:6935.
68. Maximoff S.N., Ernzerhof M., Scuseria G.E. J. Chem. Phys. 2004, 120:2105.
69. Vignale G., Rasolt M. Phys. Rev. Lett. 1987, 59:2360.
70. Vignale G., Rasolt M. Phys. Rev. Lett. 1989, 62:115(E).
71. Vignale G., Rasolt M., Geldart D.J.W. Phys. Rev. B 1988, 37:2502.
72. Vignale G., Rasolt M. Phys. Rev. B 1988, 37:10685.
73. Vignale G., Rasolt M., Geldart D.J.W. Adv. Quantum Chem. 1990, 21:235.
74. Perdew J.P., Schmidt K. Density functional theory and its application to materials 2001, AIP, Amsterdam. V. Van Doren, C. Van Alsenoy, P. Geerlings (Eds.).
75. J.P. Perdew, A. Ruzsinszky, J. Tao, V.N. Staroverov, G.E. Scuseria and G.I. Csonka, J. Chem. Phys. (to appear).
76. Perdew J.P., Levy M. Int. J. Quantum Chem. Symp. 1994, 49:539.
77. Lieb E.H., Oxford S. Int. J. Quantum Chem. 1981, 19:427.
78. Perdew J.P. Electronic structure of solids '91 1991, Akademie, Melville, NY. P. Ziesche, H. Eschrig (Eds.).
79. Perdew J.P., Zunger A. Phys. Rev. B 1981, 23:5048.
80. Levy M., Perdew J.P. Phys. Rev. A 1985, 32:2010.
81. Levy M. Int. J. Quantum Chem. Symp. 1989, 23:617.
82. Ou-Yang H., Levy M. Phys. Rev. A 1990, 42:155.
83. Levy M., Ou-Yang H. Phys. Rev. A 1990, 42:651.
84. Levy M. Phys. Rev. A 1991, 43:4637.
85. Görling A., Levy M. Phys. Rev. A 1992, 45:1509.
86. Levy M., Perdew J.P. Phys. Rev. B 1993, 48:11638.
87. Levy M. Density functional theory 1995, Plenum, Berlin. E.K.U. Gross, R.M. Dreizler (Eds.).
88. Oliver G.L., Perdew J.P. Phys. Rev. A 1979, 20:397.
89. Görling A., Levy M. Phys. Rev. A 1993, 47:13105.
90. Görling A., Levy M. Phys. Rev. A 1994, 50:196.
91. Görling A., Levy M. Int. J. Quantum Chem. Symp. 1995, 29:93.
92. Ivanov S., Bartlett R.J. J. Chem. Phys. 2001, 114:1952.
93. Grabowski I., Hirata S., Ivanov S., Bartlett R.J. J. Chem. Phys. 2002, 116:4415.
94. Ivanov S., Hirata S., Grabowski I., Bartlett R.J. J. Chem. Phys. 2003, 118:461.
95. Jaramillo J., Scuseria G.E., Ernzerhof M.J. Chem. Phys. 2003, 118:1068.
96. Alonso J.A., Girifalco L.A. Phys. Rev. B 1978, 17:3735.
97. Gunnarsson O., Jonson M., Lundqvist B.I. Phys. Rev. B 1979, 20:3136.
98. Glossman M.D., Rubio A., Balbás L.C., Alonso J.A. Int. J. Quantum Chem. Symp. 1992, 26:347.
99. Gritsenko O.V., Cordero N.A., Rubio A., Balbás L.C., Alonso J.A. Phys. Rev. A 1993, 48:3197.
100. Ghosh S.K., Berkowitz M., Parr R.G. Proc. Natl Acad. Sci. USA 1984, 81:8028.
101. Ghosh S.K., Parr R.G. Phys. Rev. A 1986, 34:785.
102. Liu S., Parr R.G. Phys. Rev. A 1996, 55:1972.
103. Wang Y.A., Liu S., Parr R.G. Chem. Phys. Lett. 1997, 267:14.
104. Nagy A., Liu S., Parr R.G. Phys. Rev. A 1999, 59:3349.
105. Bloch F.Z. Phys. 1929, 57:545.
106. Sommerfeld A., Bethe H. Handbuch der Physik 1933, 485. Springer, New York. 2nd edn. H. Geiger, K. Scheel (Eds.).
107. Slater J.C. Quantum theory of atomic structure 1960, Vol. 2. McGraw-Hill, Berlin.
108. Wigner E., Seitz F. Phys. Rev. 1934, 46:509.
109. Ernzerhof M., Scuseria G.E. J. Chem. Phys. 1999, 111:911.
110. Gell-Mann M., Brueckner K.A. Phys. Rev. 1957, 106:364.
111. Carr W.J., Maradudin A.A. Phys. Rev. 1964, 133:A371.
112. Nozières P., Pines D. Phys. Rev. 1958, 111:442.
113. Carr W.J. Phys. Rev. 1961, 122:1437.
114. Ceperley D.M., Alder B.J. Phys. Rev. Lett. 1980, 45:566.
115. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 1980, 58:1200.
116. Perdew J.P., Wang Y. Phys. Rev. B 1992, 45:13244.
117. Antoniewicz P.R., Kleinman L. Phys. Rev. B 1985, 31:6779.
118. Sham L.J. Computational methods in band theory 1971, 458. Plenum, New York. P.M. Marcus, J.F. Janak, A.R. Williams (Eds.).
119. Kleinman L., Lee S. Phys. Rev. B 1988, 37:4634.
120. Chevary J.A., Vosko S.H. Phys. Rev. B 1990, 42:5320.
121. Engel E., Vosko S.H. Phys. Rev. B 1994, 50:10498.
122. Svendsen P.S., von Barth U. Phys. Rev. B 1996, 54:17402.
123. Ma S.-K., Brueckner K.A. Phys. Rev. 1968, 165:18.
124. Rasolt M., Geldart D.J.W. Phys. Rev. B 1986, 34:1325.
125. Ernzerhof M., Scuseria G.E. J. Chem. Phys. 2000, 112:5270.
126. Herman F., van Dyke J.P., Ortenburger I.B. Phys. Rev. Lett. 1969, 22:807.
127. Becke A.D. J. Chem. Phys. 1986, 84:4524.
128. Becke A.D. J. Chem. Phys. 1986, 85:7184.
129. DePristo A.E., Kress J.D. J. Chem. Phys. 1987, 86:1425.
130. Becke A.D. Phys. Rev. A 1988, 38:3098.
131. van Leeuwen R., Baerends E.J. Phys. Rev. A 1994, 49:2421.
132. Jemmer P., Knowles P.J. Phys. Rev. A 1995, 51:3571.
133. Tozer D.J., Handy N.C. J. Chem. Phys. 1998, 109:10180.
134. Tozer D.J., Handy N.C. Mol. Phys. 2003, 101:2669.
135. Langreth D.C., Perdew J.P. Phys. Rev. B 1980, 21:5469.
136. Langreth D.C., Mehl M.J. Phys. Rev. B 1983, 28:1809.
137. perdew J.P. Phys. Rev. Lett. 1985, 55:1665.
138. Perdew J.P. Phys. Rev. lett. 1985, 55:2370(E).
139. Perdew J.P., Wang Y. Phys. Rev. B 1986, 33:8800.
140. March N.H. Phys. Rev. A 1987, 36:5077.
141. Della Sala F., Görling A. Phys. Rev. Lett. 2002, 89:033003.
142. Abramowitz M., Stegun I.A. Handbook of mathematical functions with formulas, graphs, and mathematical tables 1972, US Government, New York.
143. Lacks D.J., Gordon R.G. Phys. Rev. A 1993, 47:4681.
144. Adamo C., Barone V.J. Comput. Chem. 1998, 19:418.
145. Filatov M., Thiel W. Mol. Phys. 1997, 91:847.
146. Gritsenko O.V., van Leeuwen R., van Lenthe E., Baerends E.J. Phys. Rev. A 1995, 51:1944.
147. Gritsenko O.V., van Leeuwen R., Baerends E.J. Int. J. Quantum Chem. 1997, 61:231.
148. Gritsenko O.V., Schipper P.R.T., Baerends E.J. Chem. Phys. Lett. 1999, 302:199.
149. Schipper P.R.T., Gritsenko O.V., van Gisbergen S.J.A., Baerends E.J. J. Chem. Phys. 2000, 112:1344.
150. Gritsenko O.V., Schipper P.R.T., Baerends E.J. Int. J. Quantum Chem. 2000, 76:407.
151. Engel E., Chevary J.A., Macdonald L.D., Vosko S.H. Z. Phys. D 1992, 23:7.
152. Filatov M., Thiel W. Phys. Rev. A 1998, 57:189.
153. Neumann R., Handy N.C. Chem. Phys. Lett. 1997, 266:16.
154. Gill P.M.W. Mol. Phys. 1996, 89:433.
155. Ernzerhof M., Maximoff S.N., Scuseria G.E. J. Chem. Phys. 2002, 116:3980.
156. Perdew J.P. Physica B 1991, 172:1.
157. Burke K., Perdew J.P. Int. J. Quantum Chem. 1995, 56:199.
158. Burke K., Perdew J.P., Wang Y. Electronic density functional theory: Recent progress and new directions 1998, Plenum, Washington, DC. J.F. Dobson, G. Vignale, M.P. Das (Eds.).
159. Perdew J.P., Burke K., Wang Y. Phys. Rev. B 1996, 54:16533.
160. Perdew J.P., Burke K., Wang Y. Phys. Rev. B 1998, 57:14999(E).
161. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B 1992, 46:6671.
162. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B 1993, 48:4978(E).
163. Wang Y., Perdew J.P. Phys. Rev. B 1991, 43:8911.
164. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 1996, 77:3865.
165. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 1997, 78:1396(E).
166. Hu C.D., Langreth D.C. Phys. Scr. 1985, 32:391.
167. Hu C.D., Langreth D.C. Phys. Rev. B 1986, 33:943.
168. Perdew J.P. Phys. Rev. B 1986, 33:8822.
169. Perdew J.P. Phys. Rev. B 1986, 34:7406(E).
170. Wilson L.C., Levy M. Phys. Rev. B 1990, 41:12930.
171. Staroverov V.N., Scuseria G.E., Perdew J.P., Tao J., Davidson E.R. Phys. Rev. A 2004, 70:012502.
172. Zhang Y., Yang W. Phys. Rev. Lett. 1998, 80:890.
173. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 1998, 80:891.
174. Hammer B., Hansen L.B., Nørskov J.K. Phys. Rev. B 1999, 59:7413.
175. Becke A.D. J. Chem. Phys. 1996, 104:1040.
176. Becke A.D. J. Chem. Phys. 1998, 109:2092.
177. Stoll H., Pavlidou C.M.E., Preuß H. Theor. Chim. Acta 1978, 49:143.
178. Stoll H., Golka E., Preuß H. Theor. Chim. Acta 1980, 55:29.
179. Krieger J.B., Chen J., Iafrate G.J., Savin A. Electron correlations and materials properties 1999, Kluwer/Plenum, New York. A. Gonis, N. Kioussis, M. Ciftan (Eds.).
180. Perdew J.P., Parr R.G., Levy M., Balduz J.L. Phys. Rev. Lett. 1982, 49:1691.
181. Rey J., Savin A. Int. J. Quantum Chem. 1998, 69:581.
182. Toulouse J., Savin A., Adamo C.J. Chem. Phys. 2002, 117:10465.
183. Perdew J.P., Kurth S., Zupan A., Blaha P. Phys. Rev. Lett. 1999, 82:2544.
184. Adamo C., Ernzerhof M., Scuseria G.E. J. Chem. Phys. 2000, 112:2643.
185. Rabuck A., Scuseria G.E. Theor. Chem. Acc. 2000, 104:439.
186. Tao J., Perdew J.P., Staroverov V.N., Scuseria G.E. Phys. Rev. Lett. 2003, 91:146401.
187. Staroverov V.N., Scuseria G.E., Tao J., Perdew J.P. J. Chem. Phys. 2003, 119:12129.
188. Staroverov V.N., Scuseria G.E., Tao J., Perdew J.P. J. Chem. Phys. 2004, 121:11507(E).
189. Staroverov V.N., Scuseria G.E., Tao J., Perdew J.P. Phys. Rev. B 2004, 69:075102.
190. Becke A.D., Roussel M.R. Phys. Rev. A 1989, 39:3761.
191. Becke A.D. Int. J. Quantum Chem. 1983, 23:1915.
192. Becke A.D. J. Chem. Phys. 1988, 88:1053.
193. Rajagopal A.K., Kimball J.C., Banerjee M. Phys. Rev. B 1978, 18:2339.
194. Becke A.D. Int. J. Quantum Chem. Symp. 1994, 28:625.
195. Neumann R., Handy N.C. Chem. Phys. Lett. 1995, 246:381.
196. A.F. Izmaylov, S.N. Maximoff and G.E. Scuseria, in preparation.
197. Ernzerhof M., Perdew J.P. J. Chem. Phys. 1998, 109:3313.
198. L. Constantin and J.P. Perdew, work in progress.
199. Lee C., Yang W., Parr R.G. Phys. Rev. B 1988, 37:785.
200. Colle R., Salvetti O. Theor. Chim. Acta 1975, 37:329.
201. Miehlich B., Savin A., Stoll H., Preuss H. Chem. Phys. Lett. 1989, 157:200.
202. Johnson B.G., Gill P.M.W., Pople J.A. J. Chem. Phys. 1993, 98:5612.
203. Tao J., Gori-Giorgi P., Perdew J.P., McWeeny R. Phys. Rev. A 2001, 63:032513.
204. Singh R., Massa L., Sahni V. Phys. Rev. A 1999, 60:4135.
205. Filippi C., Gonze X., Umrigar C.J. Recent developments and applications of modern density functional theory, Theoretical and computational chemistry 1996, Vol. 4:295. Elsevier, New York. J.M. Seminario (Ed.).
206. Imamura Y., Scuseria G.E., Martin R.M. J. Chem. Phys. 2002, 116:6458.
207. Colle R., Salvetti O.J. Chem. Phys. 1983, 79:1404.
208. Imamura Y., Scuseria G.E. J. Chem. Phys. 2003, 118:2464.
209. Boys S.F., Handy N.C. Proc. Roy. Soc. A 1969, 310:43.
210. Hurley A.C. Electron correlation in small molecules 1976, Academic Press, Amsterdam.
211. Tsuneda T., Hirao K. Chem. Phys. Lett. 1997, 268:510.
212. Tsuneda T., Suzumura T., Hirao K.J. Chem. Phys. 1999, 110:10664.
213. Proynov E.I., Salahub D.R. Phys. Rev. B 1994, 49:7874.
214. Proynov E.I., Salahub D.R. Phys. Rev. B 1998, 57:12616(E).
215. Proynov E.I., Vela A., Salahub D.R. Chem. Phys. Lett. 1994, 230:419.
216. Proynov E.I., Vela A., Salahub D.R. Chem. Phys. Lett. 1995, 234:462(E).
217. Proynov E.I., Ruiz E., Vela A., Salahub D.R. Int. J. Quantum Chem. Symp. 1995, 29:61.
218. Proynov E.I., Sirois S., Salahub D.R. Int. J. Quantum Chem. 1997, 64:427.
219. Proynov E., Chermette H., Salahub D.R. J. Chem. Phys. 2000, 113:10013.
220. Negele J.W., Vautherin D. Phys. Rev. C 1972, 5:1472.
221. Koehl R.M., Odom G.K., Scuseria G.E. Mol. Phys. 1996, 87:835.
222. Van Voorhis T., Scuseria G.E. Mol. Phys. 1997, 92:601.
223. Van Voorhis T., Scuseria G.E. J. Chem. Phys. 1998, 109:400.
224. Maximoff S.N., Scuseria G.E. J. Chem. Phys. 2001, 114:10591.
225. Becke A.D. J. Chem. Phys. 1997, 107:8554.
226. Becke A.D. J. Comput. Chem. 1999, 20:63.
227. Adamson R.D., Gill P.M.W., Pople J.A. Chem. Phys. Lett. 1998, 284:6.
228. Tozer D.J., Handy N.C. J. Chem. Phys. 1998, 108:2545.
229. Hamprecht F.A., Cohen A.J., Tozer D.J., Handy N.C. J. Chem. Phys. 1998, 109:6264.
230. Chan G.K.-L., Handy N.C. J. Chem. Phys. 2000, 112:5639.
231. Wilson P.J., Bradley T.J., Tozer D.J. J. Chem. Phys. 2001, 115:9233.
232. Schmider H.L., Becke A.D. J. Chem. Phys. 1998, 108:9624.
233. Schmider H.L., Becke A.D. J. Chem. Phys. 1998, 109:8188.
234. Boese A.D., Doltsinis N.L., Handy N.C., Sprik M.J. Chem. Phys. 2000, 112:1670.
235. Boese A.D., Handy N.C. J. Chem. Phys. 2001, 114:5497.
236. Boese A.D., Handy N.C. J. Chem. Phys. 2002, 116:9559.
237. Lin C.Y., George M.W., Gill P.M.W. Aust. J. Chem. 2004, 57:365.
238. Handy N.C., Cohen A.J. Mol. Phys. 2001, 99:403.
239. Hoe W.-M., Cohen A.J., Handy N.C. Chem. Phys. Lett. 2001, 341:319.
240. Cohen A.J., Handy N.C. Chem. Phys. Lett. 2000, 316:160.
241. Xu X., Goddard W.A. Proc. Natl Acad. Sci. USA 2004, 101:2673.
242. Becke A.D. J. Chem. Phys. 1993, 98:1372.
243. Levy M., March N.H., Handy N.C. J. Chem. Phys. 1996, 104:1989.
244. Becke A.D. J. Chem. Phys. 1993, 98:5648.
245. Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. J. Phys. Chem. 1994, 98:11623.
246. Hertwig R.H., Koch W. Chem. Phys. Lett. 1997, 268:345.
247. Perdew J.P., Ernzerhof M., Burke K.J. Chem. Phys. 1996, 105:9982.
248. Görling A., Levy M.J. Chem. Phys. 1997, 106:2675.
249. Adamo C., Barone V.J. Chem. Phys. 1998, 108:664.
250. Ernzerhof M., Scuseria G.E. J. Chem. Phys. 1999, 110:5029.
251. Adamo C., Barone V.J. Chem. Phys. 1999, 110:6158.
252. Boese A.D., Martin J.M.L. J. Chem. Phys. 2004, 121:3405.
253. Cohen A.J., Handy N.C. Mol. Phys. 2001, 99:607.
254. Baker J., Pulay P.J. Chem. Phys. 2002, 117:1441.
255. Baker J., Pulay P.J. Comput. Chem. 2003, 24:1184.
256. Zhao Y., Pu J.Z., Lynch B.J., Truhlar D.G. Phys. Chem. Chem. Phys. 2004, 6:673.
257. Zhao Y., Lynch B.J., Truhlar D.G. J. Phys. Chem. A 2004, 108:2715.
258. Zhao Y., Lynch B.J., Truhlar D.G. J. Phys. Chem. A 2004, 108:4786.
259. Vydrov O.A., Scuseria G.E. J. Chem. Phys. 2004, 121:8187.
260. Braïda B., Hiberty P.C., Savin A.J. Phys. Chem. A 1998, 102:7872.
261. Grüning M., Gritsenko O.V., van Gisbergen S.J.A., Baerends E.J. J. Phys. Chem. A 2001, 105:9211.
262. Dombroski J.P., Taylor S.W., Gill P.M.W. J. Phys. Chem. 1996, 100:6272.
263. Adamson R.D., Dombroski J.P., Gill P.M.W. Chem. Phys. Lett. 1996, 254:329.
264. Gill P.M.W., Adamson R.D. Chem. Phys. Lett. 1996, 261:105.
265. Gill P.M.W. Chem. Phys. Lett. 1997, 270:193.
266. Adamson R.D., Gill P.M.W. J. Mol. Struct. (THEOCHEM) 1997, 398:45.
267. Savin A., Flad H.-J. Int. J. Quantum Chem. 1995, 56:327.
268. Savin A. Recent developments and applications of modern density functional theory, Theoretical and computational chemistry 1996, Vol. 4:327. Elsevier, London. J.M. Seminario (Ed.).
269. Leininger T., Stoll H., Werner H.-J., Savin A. Chem. Phys. Lett. 1997, 275:151.
270. Pollet R., Savin A., Leininger T., Stoll H.J. Chem. Phys. 2002, 116:1250.
271. Gill P.M.W., Adamson R.D., Pople J.A. Mol. Phys. 1996, 88:1005.
272. Heyd J., Scuseria G.E., Ernzerhof M.J. Chem. Phys. 2003, 118:8207.
273. Heyd J., Scuseria G.E. J. Chem. Phys. 2004, 120:7274.
274. Heyd J., Scuseria G.E. J. Chem. Phys. 2004, 121:1187.
275. Iikura H., Tsuneda T., Yanai T., Hirao K.J. Chem. Phys. 2001, 115:3540.
276. Kamiya M., Tsuneda T., Hirao K.J. Chem. Phys. 2002, 117:6010.
277. Yanai T., Tew D.P., Handy N.C. Chem. Phys. Lett. 2004, 393:51.
278. Tawada Y., Tsuneda T., Yanagisawa S., Yanai T., Hirao K.J. Chem. Phys. 2004, 120:8425.
279. Szabo A., Ostlund N.S. Modern quantum chemistry 1982, Macmillan, Amsterdam.
280. Pople J.A., Gill P.M.W., Johnson B.G. Chem. Phys. Lett. 1992, 199:557.
281. Neumann R., Nobes R.H., Handy N.C. Mol. Phys. 1996, 87:1.
282. Murray C.W., Handy N.C., Laming G.J. Mol. Phys. 1993, 78:997.
283. Gill P.M.W., Johnson B.G., Pople J.A. Chem. Phys. Lett. 1993, 209:506.
284. Lebedev V.I. Sib. Mat. Zh. 1977, 18:132.
285. Lebedev V.I., Skorokhodov A.L. Dokl. Akad. Nauk 1992, 324:519.
286. Lebedev V.I. Dokl. Akad. Nauk 1994, 338:454.
287. Lebedev V.I., Laikov D.N. Dokl. Akad. Nauk 1999, 366:741.
288. Becke A.D. J. Chem. Phys. 1988, 88:2547.
289. Stratmann R.E., Scuseria G.E., Frisch M.J. Chem. Phys. Lett. 1996, 257:213.
290. Gelfand I.M., Fomin S.V. Calculus of variations 1963, Prentice-Hall, New York.
291. Arbuznikov A.V., Kaupp M., Malkin V.G., Reviakine R., Malkina O.L. Phys. Chem. Chem. Phys. 2002, 4:5467.
292. Arbuznikov A.V., Kaupp M. Chem. Phys. Lett. 2003, 381:495.
293. Arbuznikov A.V., Kaupp M. Chem. Phys. Lett. 2004, 386:8.
294. Teale A.M., Tozer D.J. Chem. Phys. Lett. 2004, 383:109.
295. Hieringer W., Della Sala F., Görling A. Chem. Phys. Lett. 2004, 383:115.
296. Curtiss L.A., Raghavachari K., Redfern P.C., Pople J.A. J. Chem. Phys. 1997, 106:1063.
297. Curtiss L.A., Raghavachari K., Redfern P.C., Pople J.A. J. Chem. Phys. 2000, 112:7374.
298. Curtiss L.A., Redfern P.C., Raghavachari K., Pople J.A. J. Chem. Phys. 1998, 109:42.
299. Andzelm J., Wimmer E.J. Chem. Phys. 1992, 96:1280.
300. Baker J., Muir M., Andzelm J.J. Chem. Phys. 1995, 102:2063.
301. Scheiner A.C., Baker J., Andzelm J.W. J. Comput. Chem. 1997, 18:775.
302. Kurth S., Perdew J.P., Blaha P. Int. J. Quantum Chem. 1999, 75:889.
303. Grüning M., Gritsenko O.V., Baerends E.J. J. Phys. Chem. A 2004, 108:4459.
304. Coulson C.A. Rev. Mod. Phys. 1960, 32:170.
305. Coleman A.J., Yukalov V.I. Reduced density matrices: Coulson's challenge 2000, Springer, Englewood Cliffs, NJ.
306. Gill P.M.W., Johnson B.G., Pople J.A., Frisch M.J. Int. J. Quantum Chem. Symp. 1992, 26:319.
307. Gill P.M.W., Johnson B.G., Pople J.A., Frisch M.J. Chem. Phys. Lett. 1992, 197:499.
308. Scuseria G.E. J. Chem. Phys. 1992, 97:7528.
309. Hirata S., Ivanov S., Grabowski I., Bartlett R.J. J. Chem. Phys. 2002, 116:6468.
310. Bartlett R.J., Grabowski I., Hirata S., Ivanov S.J. Chem. Phys. 2005, 122:034104.
311. Engel E., Höck A., Dreizler R.M. Phys. Rev. A 2001, 61:032502.
312. Gritsenko O.V., Baerends E.J. Theor. Chem. Acc. 1997, 96:44.
313. Baerends E.J., Gritsenko O.V. J. Phys. Chem. A 1997, 101:5383.
314. Schipper P.R.T., Gritsenko O.V., Baerends E.J. Phys. Rev. A 1998, 57:1729.