New advances in relativistic quantum chemistry

Progress in Chemistry

Volumn 19, Issue 6, 2007, Pages 833-851

  Liu, Wenjian ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

BDF program; Heavy elements; Kinetic balance condition; Matrix quasi relativistic theory(XQR); Minimax variational principle; Relativistic density functional theory; Relativistic effects

Indexed keywords

EID: 34547406282     PISSN: 1005281X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (143)

1. Pyykkö P. Chem. Rev. , 1988, 88: 563-594
2. Dirac P A M. Proc. Roy. Soc. London Ser. A, 1928, 117: 610-624
3. Dirac P A M. Proc. Roy. Soc. London Ser. A, 1928, 118: 351-361
4. Dirac P A M. Proc. Roy. Soc. London Ser. A, 1929, 123: 714-733
5. Visscher L, Schwerdtfeger P (private communication)
6. Stark K, Werner H J. J. Chem. Phys. , 1996, 104: 6515-6530
7. Pepper M, Bursten B E. Chem. Rev., 1991, 91: 719-741
8. Kutzelnigg W. Chem. Phye., 1997, 225: 203-222
9. Pyykkö P. Relativistic quantum chemistry database 'RTAM' at http://www.csc.fl/rtam/http://www.csc.fl/rtam/
10. Schwerdtfeger P (ed.). Relativistic Electronic Structure Theory: Part 1, Fundamentals; Part 2, Applications. Amsterdam: Elsevier, 2002
11. Greiner W. Relativistic Quantum Mechanics. Berlin: Springer-Verlag, 1990
12. Dirac PAM. Proc. Roy. Soc. London A, 1929, 126: 360-365
13. Dirac PAM. Proc. Roy. Soc. London A, 1932, 133: 60-72
14. Anderson C D. Phys. Rev., 1932, 41: 405-421
15. Visser O, Visscher L, Aerts P J C, Niewpoort W C. Theor. Chim. Acta, 1992, 81: 405-416
16. Visscher L, Saue T, Nieuwpoort W C, Faegri K Jr, Gropen O. J. Chem. Phys. , 1993, 99: 6704-6715
17. Quiney H M, Skaane H, Grant I P. Chem. Phys. Lett. , 1998, 290: 473-480
18. Brown G E, Ravenhall D G. Proc. Roy. Soc. London A, 1951, 208: 552-559
19. Sucher J. Phys. Rev. A, 1980, 22: 348-362
20. Sucher J. Int. J. Quantum Chem. Quantum Chem. Symp., 1984, 25: 3-21
21. Saue T, Visscher L. in Theoretical Chemistry and Physics of Heavy and Superheavy Elements ( eds. Kaldor U, Wilson S). Dordrecht: Kluwer Academic, 2003. 211
22. Rajagopal A K, Callaway J. Phys. Rev. B, 1973, 7: 1912-1919
23. Kutzelnigg W. Phys. Rev. A, 2003, 67: art. no. 032109
24. Xiao Y, Peng D, Liu W. J. Chem. Phys. , 2007, 126: art. no. 081101
25. Xiao Y, Liu W, Cheng L, Peng D. J. Chem. Phys. (in press)
26. Schwarz W H E, Wechsel-Trakowski E. Chem. Phys. Lett. , 1984, 85: 94-97
27. Schwarz W H E, Wallmeier H. Mol. Phys. , 1982, 46: 1045-1061
28. Stanton R E, Havriliak S. J. Chem. Phys. , 1984, 81: 1910-1918
29. Dyall K G, Grant I P, Wilson S. J. Phys. B, 1984, 17: 493-503
30. Kutzelnigg W. J. Chem. Phys. (in press)
31. Visscher L, Aerts P J C, Visser O, Nieuwpoort W C. Int. J. Quantum Chem. Quantum Chem. Symp. , 1991, 25: 131-139
32. Visscher L. Theor. Chem. Acc. , 1997, 98: 68-70
33. De Jong G T, Visscher L. Theor. Chem. Acc. , 2002, 107: 304-308
34. Rosen A, Ellis D E. J. Chem. Phys. , 1975, 62: 3039-3049
35. Wood C P, Pyper N C. Phil. Trans. R. Soc. London A, 1986, 320: 71-100
36. Malli G L, Pyper N C. Proc. R. Soc. London A, 1986, 407: 377-404
37. Dyall K G, Enevoldsen T. J. Chem. Phys. , 1999, 111: 10000-10007
38. (Liu W). (Ph. D Thesis, Peking University), 1995
39. Liu W, Hong G, Li L, Xu G. Chin. Sci. Bull., 1996, 41: 651-654
40. Liu W, Hong G, Li L. Chem. Res. Appl. , 1996, 3: 369-375
41. Liu W, Hong G, Dai D, Li L, Dolg M. Theor. Chem. Acc. , 1997, 96: 75-83
42. Liu W, Peng D. J. Chem. Phys. , 2006, 125: art. no. 044102
43. Liu W, Wang F, Li L. J. Theor. Comput. Chem., 2003, 2: 257-272
44. Liu W, Wang F, Li L. in Recent Advances in Relativistic Molecular Theory, Recent Advances in Computational Chemistry, Vol. 5 ( eds. Hirao K, Ishikawa Y). Singapore : World Scientific, 2004. 257
45. Liu W, Wang F, Li L. in Encyclopedia of Computational Chemistry ( electronic edition, eds. von Ragué Schleyer P, Allinger N L, Clark T, Gasteiger J, Kollman P A, Schaefer III H F, Schreiner P R). Chichester, UK: Wiley, 2004
46. Liu W, van Wüllen C, Han Y K, Choi Y J, Lee Y S. Adv. Quantum Chem. , 2001, 39: 325-355
47. Liu W, van Wüllen C, Wang F, Li L. J. Chem. Phys. , 2002, 116: 3626-3634
48. Dyall K G. Chem. Phys. Lett. , 1994, 224: 186-194
49. Laerdahl J K, Saue T, Faegri K Jr. Theor. Chem. Ace., 1997, 97: 177-184
50. Jensen H J A , Dyall K G, Saue T, Faegri K Jr. J. Chem. Phys. , 1996, 104: 4083-4097
51. Fleig T, Olsen J, Marian C M. J. Chem. Phys. , 2001, 114: 4775-4790
52. Fleig T, Olsen J, Visscher L. J. Chem. Phys. , 2003, 119: 2963-2971
53. Fleig T, Jensen H J A, Olsen J, Visscher L. J. Chem. Phys. , 2006, 124: art. no. 104106
54. Visscher L, Lee T J, Dyall K G. J. Chem. Phys. , 1996, 105: 8769-8776
55. Visscher L, Eliav E, Kaldor U. J. Chem. Phys. , 2001, 115: 9720-9726
56. Varga S, Fricke B, Nakamatsu H, Mukoyama T, Anton J, Geschke D, Heitmann A, Engel E, Bastug T. J. Chem. Phys. , 2000, 112: 3499-3506
57. Yanai T, Iikura H, Nakajima T, Ishikawa Y, Hirao K. J. Chem. Phys. , 2001, 115: 8267-8273
58. Saue T, Helgaker T. J. Comput. Chem. , 2001, 23: 814-823
59. Quiney H M, Belanzoni P. J. Chem. Phys. , 2002, 117: 5550-5563
60. Hohenberg P, Kohn W. Phys. Rev., 1964, 136: B864-B871
61. Engel E, Dreizier R M. Topics in Current Chemistry, Vol. 181 (ed. Nalewajski R F). Berlin: Springer, 1996. 1
62. Rajagopal A K. J. Phys. C, 1978, 11: L943-L948
63. MacDonald A H, Vosko S H. J. Phys. C, 1979, 12: 2977-2990
64. Ramana R V, Rajagopal A K. Phys. Rev. A, 1981, 24: 1689-1695
65. Engel E, Keller S, Bonetti A F, Müller H, Dreizler R M. Phys. Rev. A, 1995, 52: 2750-2764
66. Engel E, Keller S, Dreizler R M. in Electronic Density Functional Theory: Recent Progress, New Directions (eds. Dobson J F, Vignale G, Das M P). New York: Plenum, 1997. 149
67. Engel E, Keller S, Dreizler R M. Phys. Rev. A, 1996, 53: 1367-1374
68. Engel E, Bonetti A F, Keller S, Andrejkovics I, Dreizler R M. Phys. Rev. A, 1998, 58: 964-992
69. Mayer N, Häberlen O D, Rösch N. Phys. Rev. A, 1996, 54: 4775-4782
70. Liu W, Küchle W, Dolg M. Phys. Rev. A, 1998, 58: 1103-1110
71. Liu W, van Wüllen C. J. Chem. Phys. , 1999, 110: 3730-3735
72. Kohn W, Sham L J. Phys. Rev. , 1965, 140: A1133-A1138
73. Wang F, Liu W. J. Chin. Chem. Soc. (Taipei), 2003, 50: 597-606
74. Kutzelnigg W. Z. Phys. D, 1989, 11: 15-28
75. Kutzelnigg W. Z. Phys. D, 1990, 15: 27-50
76. Kutzelnigg W, Ottschofski E, Franke R. J. Chem. Phys. , 1995, 102: 1740-1751
77. Ottschofski E, Kutzelnigg W. J. Chem. Phys. , 1995, 102: 1752-1757
78. Kutzelnigg W. J. Chem. Phys. , 1999, 110: 8283-8294
79. Liu W, Kutzelnigg W. J. Chem. Phys. , 2000, 112: 3540-3558
80. Liu W, Kutzelnigg W, van Wüllen C. J. Chem. Phys. , 2000, 112: 3559-3571
81. Chang C, Pélissier M, Durand P. Phys. Scr. , 1986, 34: 394-404
82. Heully J L, Lindgren I, Undroth E, Lundqvist S, Martensson-Pendrill A M. J. Phys. B, 1986, 19: 2799-2815
83. Van Lenthe E, Baerends E J, Snijders J G. J. Chem. Phys. , 1993, 99: 4597-4610
84. Van Lenthe E, Baerends E J, Snijders J G. J. Chem. Phys. , 1994, 101: 9783-9792
85. Van Lenthe E, Snijders J G, Baerends E J. J. Chem. Phys. , 1996, 105: 6505-6516
86. Van Wüllen C. J. Chem. Phys. , 1998, 109: 392-399
87. Wang F, Hong G, U L. Chem. Phys. Lett. , 2000, 316: 318-323
88. Douglas M, Kroll N M. Ann. Phys. (New York), 1974, 82: 89-155
89. Hess B A. Phys. Rev. A, 1985, 32: 756-763
90. Hess B A. Phys. Rev. A, 1986, 33: 3742-3748
91. Jansen G, Hess B A. Phys. Rev. A, 1989, 39: 6016-6017
92. Matveev A, Rösch N. J. Chem. Phys. , 2002, 118: 3997-4012
93. Nakajima T, Hirao K. J. Chem. Phys. , 2003, 119: 4105-4111
94. Knappe P, Rösch N. J. Chem. Phys. , 1990, 92: 1153-1162
95. Häberlen O D, Rösch N. Chem. Phys. Lett. , 1992, 199: 491-496
96. Nakajima T, Hirao K. J. Chem. Phys. , 2000, 113: 7786-7789
97. Nakajima T, Hirao K. Chem. Phys. Lett. , 2000, 329: 511-516
98. Wolf A, Reiher M, Hess B A. J. Chem. Phys. , 2002, 117: 9215-9226
99. Van Wüllen C. J. Chem. Phys. , 2004, 120: 7307-7313
100. Nakajima T, Suzumura T, Hirao K. Chem. Phys. Lett. , 1999, 304: 271-277
101. Filatov M, Cremer D. Chem. Phys. Lett. , 2002, 351: 259-266
102. Dyall K G, van Lenthe E. J. Chem. Phys. , 1999, 111: 1366-1372
103. Filatov M, Cremer D. J. Chem. Phys. , 2003, 119: 11526-11540
104. Filatov M, Cremer D. J. Chem. Phys. , 2005, 122: art. no. 064104
105. Wang F, Li L. Theor. Chem. Acc. , 2002, 108: 53-60
106. Komoroský S, Repiský M, Malkina O L, Malkin V G, Malkin I, Kaupp M. J. Chem. Phys. , 2006, 124: art. no. 084108
107. Barysz M, Sadlej A J. J. Chem. Phys. , 2002, 116: 2696-2704
108. Barysz M, Sadlej A J, Snijders J G. Int. J. Quantum Chem. , 1997, 65: 225-239
109. Reiher M, Wolf A. J. Chem. Phys. , 2004, 121: 2037-2047
110. Reiher M, Wolf A. J. Chem. Phys. , 2004, 121: 10945-10956
111. Wolf A, Reiher M. J. Chem. Phys. , 2006, 124: art. no. 064102
112. Wolf A, Reiher M. J. Chem. Phys. , 2006, 124: art. no. 064103
113. Kutzelnigg W, Liu W. Mol. Phys. , 2006, 104: 2225-2240
114. Kutzelnigg W, Liu W. J. Chem. Phys. , 2005, 123: art. no. 241102
115. Liu W, Kutzelnigg W. J. Chem. Phys. , 2007, 126: art. no. 114107
116. Dyall K G. J. Chem. Phys. , 1997, 106: 9618-9626
117. Dyall K G. J. Chem. Phys. , 1998, 109: 4201-4208
118. Dyall K G. J. Chem. Phys. , 2001, 115: 9136-9143
119. Dyall K G. J. Comput. Chem. , 2002, 23: 786-793
120. Iliaš M, Saue T. J. Chem. Phys. , 2007, 126: art. no. 064102
121. Baerends E J, Schwarz W H E, Schwerdtfeger P, Snijders J G. J. Phys. B, 1990, 23: 3225-3240
122. Kellö V, Sadlej A. J. Int. J. Quantum Chem., 1998, 68: 159-174
123. Dyall K G. Int. J. Quantum Chem. , 2000, 78: 412-421
124. Van Wülen C, Michauk C. J. Chem. Phys. , 2005, 123: art. no. 204113
125. Quiney H M, Skaane S, Grant I P. Adv. Quantum Chem. , 1998, 32: 1-49
126. Becke A D. J. Chem. Phys. , 1992, 96: 2155-2160
127. Becke A D. J. Chem. Phys. , 1993, 98: 1372-1377
128. Becke A D. J. Chem. Phys. , 1993, 98: 5648-5652
129. Johnson B G, Gill P M W, Pople J A. J. Chem. Phys. , 1993, 98: 5612-5626
130. Wang S G, Schwarz W H E. J. Chem. Phys. , 1995, 102: 9296-9308
131. Liu W, Dolg M. Li L. J. Chem. Phys. , 1998, 108: 2886-2895
132. Liu W, Dolg M. Phys. Rev. A, 1998, 57: 1721-1728
133. Dolg M, Liu W, Kalvoda S. Int. J. Quantum Chem. , 2000, 76: 359-370
134. Melville T C , Coxon J A, Linton C. J. Chem. Phys. , 2000, 113: 1771-1774
135. Chen X, Fang L, Shen X, Lombardi J R. J. Chem. Phys. , 2000, 112: 9780-9782
136. Liu W, van Wüllen C. J. Chem. Phys. , 2000, 113: 2506-2507
137. Wang F, Liu W. Chem. Phys. , 2005, 311: 63-69
138. Gao J, Liu W, Song B, Liu C. J. Chem. Phys. , 2004, 121: 6658-6666
139. Gao J, Zou W, Liu W, Xiao Y, Peng D, Song B, Liu C. J. Chem. Phys. , 2005, 123: art. no. 054102
140. Peng D, Zou W, Liu W. J. Chem. Phys. , 2005, 123: art. no. 144101
141. Wang F, Ziegler T, van Lenthe E, van Gisbergen S, Baerends E J. J. Chem. Phys. , 2005, 122: art. no. 204103
142. Seth M, Ziegler T. J. Chem. Phys. , 2005, 123: art. no. 144105
143. Seth M, Ziegler T. J. Chem. Phys. , 2006, 124: art. no. 144105