Numerical Electronic Structure Calculations for Atoms. II. Generalized Variable Transformation and Relativistic Calculations

International Journal of Quantum Chemistry

Volumn 76, Issue 4, 2000, Pages 473-499

  Andrae, Dirk ^a   Reiher, Markus ^a,b   Hinze, Juergen ^a  

^a BIELEFELD UNIVERSITY   (Germany)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000579879     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-461x(2000)76:4<473::aid-qua1>3.0.co;2-%23     Document Type: Article

References (68)

1. Froese Fischer, C. The Hartree-Fock Method for Atoms - A Numerical Approach; Wiley: New York, 1977.
2. Froese Fischer, C. Comput Phys Rep 1986, 3, 273-325.
3. Dyall, K. G.; Grant, I. P.; Johnson, C. T.; Parpia, F. A.; Plummer, E. P. Comput Phys Commun 1989, 55, 425-456.
4. Fischer, C. F.; Jönsson, P. Comput Phys Commun 1994, 84, 37-58.
5. Parpia, F. A.; Froese Fischer, C.; Grant, I. P. Comput Phys Commun 1996, 94, 249-271.
6. Froese Fischer, C.; Brage, T.; Jönsson, P. Computational Atomic Structure - An MCHF Approach; Institute of Physics: Bristol, 1997.
7. Andrae, D.; Hinze, J. Int J Quant Chem 1997, 63, 65-91.
8. Mann, J. B.; Waber, J. T. At Data 1973, 5, 201-229.
9. Lindgren, I.; Rosén, A. Case Stud At Phys 1975, 4, 93-149.
10. Shabaev, V. M. Opt Spectrosc (Transl Opt Spektrosk) 1984, 56, 244-246; (Opt Spektrosk 1984, 56, 397-401).
11. Shabaev, V. M. Opt Spectrosc (Transl Opt Spektrosk) 1984, 56, 244-246; (Opt Spektrosk 1984, 56, 397-401).
12. Sakurai, J. J. Advanced Quantum Mechanics; Benjamin/Cummings: Menlo Park, CA, 1984.
13. Andrae, D. Phys Rep, submitted.
14. Pomeranchuk, I.; Smorodinsky, J. Phys (Moscow) 1945, 9, 97-100.
15. Werner, F. G.; Wheeler, J. A. Phys Rev 1958, 109, 126-144.
16. Popov, V. S. Sov J Nucl Phys 1971, 12, 235-243; (Yad Fiz 1970, 12, 429-447).
17. Popov, V. S. Sov J Nucl Phys 1971, 12, 235-243; (Yad Fiz 1970, 12, 429-447).
18. Tucker, T. C.; Roberts, L. D.; Nestor, Jr., C. W.; Carlson, T. A.; Malik, F. B. Phys Rev 1968, 174, 118-124.
19. Fricke, B.; Greiner, W.; Waber, J. T. Theor Chim Acta 1971, 21, 235-260.
20. Dirac, P. A. M. Proc R Soc London A 1928, 117, 610-624.
21. Dirac, P. A. M. Proc R Soc London A 1928, 118, 351-361.
22. Darwin, C. G. Proc R Soc London A 1928, 118, 654-680.
23. Gordon, W. Z Phys 1928, 48, 11-14.
24. Shabaev, V. M. J Phys B At Mol Opt Phys 1994, 27, 5825-5832.
25. Labzowsky, L. N.; Johnson, W. R.; Soff, G.; Schneider, S. M. Phys Rev A Gen Phys 1995, 51, 4597-4602
26. Labzowsky, L.; Goidenko, I.; Gorshtein, M.; Soff, G.; Pyykkö, P. J Phys B At Mol Opt Phys 1997, 30, 1427-1435.
27. Labzowsky, L.; Nefiodov, A.; Plunien, G.; Soff, G.; Pyykkö, P. Phys Rev A Gen Phys 1997, 56, 4508-4516.
28. Shabaev, V. M.; Artemyev, A. N.; Beier, T.; Plunien, G.; Yerokhin, V. A.; Soff, G. Phys Rev A Gen Phys 1998, 57, 4235-4239.
29. Beier, T.; Mohr, P. J.; Persson, H.; Soff, G. Phys Rev A Gen Phys 1998, 58, 954-963.
30. Sunnergren, P.; Persson, H.; Salomonson, S.; Schneider, S. M.; Lindgren, I.; Soff, G. Phys Rev A Gen Phys 1998, 58, 1055-1069.
31. Soff, G.; Beier, T.; Greiner, M.; Persson, H.; Plunien, G. Adv Quant Chem 1998, 30, 125-161.
32. Mohr, P. J.; Plunien, G.; Soff, G. Phys Rep 1998, 293, 227-369.
33. Darewych, J. W.; Green, A. E. S.; Sellin, D. L. Phys Rev A 1971, 3, 502-505.
34. Garvey, R. H.; Jackman, C. H.; Green, A. E. S. Phys Rev A 1975, 12, 1144-1152.
35. Desclaux, J. P. Comput Phys Commun 1975, 9, 31-45.
36. Engel, E.; Keller, S.; Facco Bonetti, A.; Müller, H.; Dreizler, R. M. Phys Rev A 1995, 52, 2750-2764.
37. Engel, E.; Keller, S.; Dreizler, R. M. Phys Rev A 1996, 53, 1367-1374.
38. Engel, E.; Dreizler, R. M. Top Curr Chem 1996, 181, 1-80.
39. Liberman, D.; Waber, J. T.; Cromer, D. T. Phys Rev [Sect] A 1965, 137, 27-34.
40. Liberman, D. A.; Cromer, D. T.; Waber, J. T. Comput Phys Commun 1971, 2, 107-113.
41. Liu, W.; Dolg, M.; Li, L. J Chem Phys 1998, 108, 2886-2895.
42. Szasz, L. The Electronic Structure of Atoms; Wiley: New York, 1992.
43. Grant, I. P. Adv Phys 1970, 19, 747-811.
44. Hinze, J.; Biegler-König, F. In Self-Consistent Field - Theory and Applications; Carbó, R.; Klobukowski, M., Eds.; Elsevier: Amsterdam, 1990, p. 405-446.
45. Lee, Y. S.; Ermler, W. C.; Pitzer, K. S. J Chem Phys 1977, 67, 5861-5876.
46. Hafner, P.; Schwarz, W. H. E. J Phys B At Mol Phys 1978, 11, 217-233.
47. Barthelat, J. C.; Durand, Ph. Gazz Chim Ital 1978, 108, 225-236.
48. Ishikawa, Y.; Malli, G. J Chem Phys 1981, 75, 5423-5431.
49. Ishikawa, Y.; Malli, G. L. In Relativistic Effects in Atoms, Molecules, and Solids; Malli, G. L., Ed.; Plenum: New York, 1983, p. 363-382.
50. Dolg, M. Theor Chim Acta 1996, 93, 141-156.
51. Dolg, F. M. Habilitationsschrift, Fakultät Chemie, Universität Stuttgart, 1997.
52. Grant, I. P. Proc R Soc London A 1961, 262, 555-576.
53. Hartree, D. R. Rep Prog Phys 1948, 11, 113-143.
54. Grant, I. P. In Relativistic Effects in Atoms, Molecules, and Solids; Malli, G. L., Ed.; Plenum: New York, 1983, p. 73-88.
55. Desclaux, J. P. In Relativistic Effects in Atoms, Molecules, and Solids; Malli, G. L., Ed.; Plenum: New York, 1983, p. 115-143.
56. Reiher, M.; Hinze, J. J Phys B At Mol Opt Phys, submitted.
57. Fröberg, C.-E. Numerical Mathematics. Theory and Computer Applications; Benjamin/Cummings: Menlo Park, CA, 1985.
58. Salvadori, M. G.; Baron, M. L. Numerical Methods in Engineering; Prentice-Hall: Englewood Cliffs, NJ, 1961.
59. Szmytkowski, R. Private communication and unpublished notes, 1995/1996.
60. Mayers, D. F. In New Directions in Atomic Physics, Vol. 1, Theory; Condon, E. U.; Sinanoǧlu, O., Eds.; Yale University Press: New Haven, CT, 1972, p. 233-244.
61. Reiher, M. Dissertation, Fakultät für Chemie, Universität Bielefeld, 1998.
62. Stoer, J. Numerische Mathematik 1, 7th ed.; Springer: Berlin, 1994.
63. Fox, L. Comput J 1967, 10, 87-93.
64. Reiher, M.; Stiehler, J.; Andrae, D.; Hinze, J., to be submitted.
65. Pauli Jr., W. Z Phys 1927, 43, 601-623.
66. Temple, G. Proc R Soc London, A 1930, 127, 349-360.
67. Visscher, L.; Dyall, K. G. At Data Nucl Data Tables 1997, 67, 207-224.
68. Visscher, L. Private communication, 1999.