The generalized Douglas-Kroll transformation

Journal of Chemical Physics

Volumn 117, Issue 20, 2002, Pages 9215-9226

  Wolf, Alexander ^a   Reiher, Markus ^a   Hess, Bernd Artur ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; CALCULATIONS; GOLD; HAMILTONIANS; IONIZATION; MATHEMATICAL OPERATORS; MATHEMATICAL TRANSFORMATIONS; RELATIVITY; SILVER;

DIRAC OPERATOR; DOUGLAS-KROLL TRANSFORMATION; EXPANSION COEFFICIENT; IONIZATION ENERGIES; MANY-ELECTRON ATOMIC SYSTEMS; SCALAR-RELATIVISTIC EFFECTS;

ELECTRONIC STRUCTURE;

EID: 0037159961     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1515314     Document Type: Article

References (38)

1. M. Reiher and J. Hinze, Four-Component ab initio Methods for Electronic Structure Calculations of Atoms, Molecules, and Solids, in Relativistic Effects in Heavy-Element Chemistry and Physics, edited by B. A. Hess (Wiley, New York, 2002), pp. 61-88.
2. A. Wolf, M. Reiher, and B. A. Hess, Two-Component Methods and the Generalized Douglas-Kroll Transformation, in Relativistic Quantum Chemistry Vol. 1-Theory, edited by P. Schwerdtfeger (Elsevier, New York, 2002), pp. 625-666.
3. B. A. Hess and M. Dolg, Relativistic Quantum Chemistry with Pseudopotentials and Transformed Hamiltonians, in Relativistic Effects in Heavy-Element Chemistry and Physics, edited by B. A. Hess (Wiley, New York, 2002), pp. 89-122.
4. I. Lindgren and J. Morrison, Atomic Many-Body Theory (Springer, Berlin, 1982).
5. Ph. Durand, Phys. Rev. A 28, 3184 (1983).
6. Ch. Chang, M. Pélissier, and Ph. Durand, Phys. Scr. 34, 394 (1986).
7. J. L. Heully, I. Lindgren, E. Lindroth, S. Lundquist, and A. M. Mårtensson-Pendrill, J. Phys. B 19, 2799 (1986).
8. E. van Lenthe, R. van Leeuwen, E. J. Baerends, and J. G. Snijders, in New Challenges in Computational Quantum Chemistry, edited by R. Broer, P. J. C. Aerts, and P. S. Bagus, Hrsg., 1995, pp. 93-111.
9. E. van Lenthe, R. van Leeuwen, E. J. Baerends, and J. G. Snijders, Int. J. Quantum Chem. 57, 281 (1996).
10. A. J. Sadlej, J. G. Snijders, E. van Lenthe, and E. J. Baerends, J. Chem. Phys. 102, 1758 (1995).
11. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993).
12. W. Kutzelnigg, Int. J. Quantum Chem. 25, 107 (1984).
13. K. G. Dyall, J. Chem. Phys. 100, 2118 (1994).
14. K. G. Dyall, J. Chem. Phys. 106, 9618 (1997).
15. K. G. Dyall, J. Chem. Phys. 109, 4201 (1998).
16. K. G. Dyall and T. Enevoldsen, J. Chem. Phys. 111, 10000 (1999).
17. K. G. Dyall, J. Chem. Phys. 115, 9136 (2001).
18. L. L. Foldy and S. A. Wouthuysen, Phys. Rev. 78, 29 (1950).
19. W. Kutzelnigg, Z. Phys. D: At., Mol. Clusters 11, 15 (1989).
20. W. Kutzelnigg, Z. Phys. B: Condens. Matter 15, 27 (1989).
21. F. Gesztesy, H. Grosse, and B. Thaller, Phys. Lett. B 116, 155 (1982).
22. F. Gesztesy, H. Grosse, and B. Thaller, Phys. Rev. D 30, 2189 (1984).
23. E. C. Titchmarsh, Proc. R. Soc. London. Ser. A 266, 33 (1962).
24. M. Barysz, A. J. Sadlej, and J. G. Snijders, Int. J. Quantum Chem. 65, 225 (1997).
25. M. Barysz and A. J. Sadlej, J. Mol. Struct.: THEOCHEM 573, 181 (2001).
26. M. Barysz and A. J. Sadlej, J. Chem. Phys. 116, 2696 (2002).
27. M. Barysz, J. Chem. Phys. 114, 9315 (2001).
28. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974).
29. B. A. Hess, Phys. Rev. A 33, 3742 (1986).
30. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989).
31. T. Nakajima and K. Hirao, J. Chem. Phys. 113, 7786 (2000).
32. C. C. J. Roothaan and P. S. Bagus, Methods in Computational Physics. Quantum Mechanics (Academic, London, 1963), Vol. 2.
33. G. L. Malli, A. B. F. Da Silva, and Y. Ishikawa, Phys. Rev. A 47, 143 (1993).
34. P. J. Mohr and B. N. Taylor, Rev. Mod. Phys. 72, 351 (2000).
35. B. A. Hess, Phys. Rev. A 32, 756 (1985).
36. L. Visscher, O. Visser, P. J. C. Aerts, H. Merenga, and W. C. Nieuwpoort, Comput. Phys. Commun. 81, 120 (1994).
37. L. Visscher and K. G. Dyall, At. Data Nucl. Data Tables 67, 207 (1997).
38. R. Samzow, B. A. Hess, and G. Jansen, J. Chem. Phys. 96, 1227 (1992).