The electron-electron interaction in the Douglas-Kroll-Hess approach to the Dirac-Kohn-Sham problem

Journal of Chemical Physics

Volumn 118, Issue 9, 2003, Pages 3997-4012

  Matveev, Alexei ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; ELECTRON ENERGY LEVELS; HAMILTONIANS; KINETIC ENERGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION; RELATIVITY; TENSORS;

ELECTRON DENSITY FUNCTIONAL CALCULATIONS; NUCLEAR ATTRACTION ENERGY; RELATIVISTIC EFFECTS;

QUANTUM THEORY;

EID: 0037335347     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1540615     Document Type: Article

References (78)

1. P. Pyykkö, Chem. Rev. 88, 563 (1988).
2. K. Balasubramanian, Relativistic Effects in Chemistry, Part B (Wiley-Interscience, New York, 1997).
3. N. Rösch, S. Krüger, M. Mayer, and V. Nasluzov, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996), p. 497.
4. M. V. Ramana and A. K. Rajagopal, Adv. Chem. Phys. 54, 231 (1983).
5. E. Engel, H. Müller, C. Speicher, and R. M. Dreizler, in Density Functional Theory, edited by E. K. U. Gross and R. M. Dreizler, Vol. 337 in NATO ASI Series B (Plenum, New York, 1995), p. 65.
6. P. Hohenberg and W. Kohn, Phys. Rev. 136B, 864 (1964).
7. A. K. Rajagopal and J. Callaway, Phys. Rev. B 7, 1912 (1973).
8. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
9. A. K. Rajagopal, J. Phys. C 11, L943 (1978).
10. A. H. MacDonald and S. H. Vosko, J. Phys. Chem. 12, 2977 (1979).
11. M. Mayer, O. D. Häberlen, and N. Rösch, Phys. Rev. A 54, 4775 (1996).
12. L. L. Foldy and S. A. Wouthuysen, Phys. Rev. 78, 29 (1950).
13. M. Douglas and N. M. Kroll, Ann. Phys. (New York) 82, 89 (1974).
14. B. A. Hess, Phys. Rev. A 32, 756 (1985).
15. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993).
16. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 101, 9783 (1994).
17. W. Kutzelnigg, Z. Phys. D: At., Mol. Clusters 11, 15 (1989).
18. W. Kutzelnigg, Z. Phys. D: At., Mol. Clusters 15, 27 (1990).
19. L. Visscher and E. van Lenthe, Chem. Phys. Lett. 306, 357 (1999).
20. O. D. Häberlen and N. Rösch, Chem. Phys. Lett. 199, 491 (1992).
21. B. A. Hess, C. M. Marian, and S. D. Peyerimhoff, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 152.
22. O. L. Malkina, B. Schimmelpfennig, M. Kaupp, B. A. Hess, P. Chandra, U. Wahlgren, and V. G. Malkin, Chem. Phys. Lett. 296, 93 (1998).
23. O. L. Malkina, J. Vaara, B. Schimmelpfennig, M. Munzarová, V. G. Malkin, and M. Kaupp, J. Am. Chem. Soc. 122, 9206 (2000).
24. M. Blume and R. E. Watson, Proc. R. Soc. London. Ser. A 270, 127 (1962).
25. J. Tatchen and C. M. Marian, Chem. Phys. Lett. 313, 351 (1999).
26. M. Blume and R. E. Watson, Proc. R. Soc. London. Ser. A 271, 565 (1963).
27. S. R. Langhoff and C. W. Kern, Molecular Fine Structure. Vol. 4 in Modern Theoretical Chemistry (Plenum, New York, 1977), p. 381.
28. W. G. Richards, H. P. Trivedi, and D. L. Cooper, Spin-Orbit Coupling in Molecules (Clarendon, Oxford, 1981).
29. M. Dolg, H. Stoll, H.-J. Flad, and H. Preuss, J. Chem. Phys. 97, 1162 (1992).
30. D. G. Fedorov and M. S. Gordon, J. Chem. Phys. 112, 5611 (2000).
31. J. Vaara, K. Ruud, O. Vahtras, H. Ågren, and J. Jokisaari, J. Chem. Phys. 109, 1212 (1998).
32. K. M. Neyman, D. I. Ganyushin, A. V. Matveev, and V. A. Nasluzov, J. Phys. Chem. A 106, 5022 (2002).
33. M. Mayer, S. Krüger, and N. Rösch, J. Chem. Phys. 115, 4411 (2001).
34. B. A. Hess, C. M. Marian, U. Wahlgren, and O. Gropen, Chem. Phys. Lett. 251, 365 (1996).
35. J. C. Boettger, Phys. Rev. B 62, 7809 (2000).
36. B. A. Hess, R. J. Buenker, and P. Chandra, Int. J. Quantum Chem. 29, 737 (1986).
37. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).
38. B. I. Dunlap and N. Rösch, Adv. Quantum Chem. 21, 317 (1990).
39. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
40. M. V. Ramana and A. K. Rajagopal, Phys. Rev. A 24, 1689 (1981).
41. E. Engel, S. Keller, and R. M. Dreizler, Phys. Rev. A 53, 1367 (1996).
42. K. G. Dyall and E. van Lenthe, J. Chem. Phys. 111, 1366 (1999).
43. F. Wang, G. Hong, and L. Li, Chem. Phys. Lett. 316, 318 (2000).
44. G. Hardekopf and J. Sucher, Phys. Rev. A 30, 703 (1984).
45. T. Nakajima and K. Hirao, J. Chem. Phys. 113, 7786 (2000).
46. L. Gagliardi, N. C. Handy, A. G. Ioannou, C.-K. Skylaris, S. Spencer, and A. Willetts, and A. M. Simper, Chem. Phys. Lett. 283, 187 (1998).
47. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001).
48. S. L. Altmann, Rotations, Quaternions, and Double Groups (Clarendon, Oxford, 1986).
49. M. Mayer, doctor thesis, Technische Universität München, 1999.
50. K. G. Dyall, J. Chem. Phys. 100, 2118 (1994).
51. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993).
52. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs, Chem. Phys. Lett. 240, 283 (1995).
53. T. Belling, T. Grauschopf, S. Krüger et al. Paragauss, version 2.1, Technische Universität München, 2000.
54. T. Belling, T. Grauschopf, S. Krüger, M. Mayer, F. Nörtemann, M. Staufer, C. Zenger, and N. Rösch, in High Performance Scientific and Engineering Computing, edited by H.-J. Bungartz, F. Durst, and C. Zenger, Vol. 8, in Lecture Notes in Computational Science and Engineering (Springer, Heidelberg, 1999), p. 439.
55. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
56. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
57. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
58. F. B. van Duijnefeldt, IBM Research Report No. RJ945 (unpublished) (1971).
59. O. Gropen, J. Comput. Chem. 8, 982 (1987).
60. S. Huzinaga and M. Klobukowski, Chem. Phys. Lett. 212, 260 (1993).
61. P. O. Widmark, P. A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
62. I. V. Yudanov, V. A. Nasluzov, and N. Rösch (unpublished results).
63. A. D. Becke, J. Chem. Phys. 88, 2547 (1988).
64. V. I. Lebedev, Sib. Math. J. 18, 99 (1977).
65. E. Engel, S. Keller, A. F. Bonetti, H. Müller, and R. M. Dreizler, Phys. Rev. A 52, 2750 (1995).
66. M. Plato and K. Möbius, Chem. Phys. 197, 745 (1995).
67. J. T. Törring, S. Un, M. Knüpling, M. Plato, and K. Möbius, J. Chem. Phys. 107, 3905 (1997).
68. G. H. Lushington, P. Bündgen, and F. Grein, Int. J. Quantum Chem. 55, 377 (1995).
69. G. H. Lushington and F. Grein, J. Chem. Phys. 106, 3292 (1997).
70. O. Vahtras, B. Minaev, and H. Ågren, Chem. Phys. Lett. 281, 186 (1997).
71. E. van Lenthe, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 107, 2488 (1997).
72. G. Schreckenbach and T. Ziegler, J. Phys. Chem. 101, 3388 (1997).
73. P. Belanzoni, E. van Lenthe, and E. J. Baerends, J. Chem. Phys. 114, 4421 (2001).
74. E. van Lenthe, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 6505 (1996).
75. W. Liu, C. van Wuellen, Y. K. Han, Y. J. Choi, and Y. S. Lee, Adv. Quantum Chem. 39, 325 (2001).
76. W. Liu, C. van Wüllen, F. Wang, and L. Li, J. Chem. Phys. 116, 3626 (2002).
77. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand, New York, 1979), Vol. 4.
78. J. M. Brown, T. C. Steimle, M. E. Coles, and R. F. Curl, J. Chem. Phys. 74, 3668 (1981).