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Atomic Structure: Multiconfiguration Hartree-Fock Theories

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Springer Handbook of Atomic, Molecular, and Optical Physics

Part of the book series: Springer Handbooks ((SHB))

Abstract

This chapter outlines variational methods for the determination of wave functions either in non-relativistic LS or relativistic LSJ theory. The emphasis is on Hartree-Fock and multiconfiguration Hartree-Fock theory though configuration interaction methods are also mentioned. Some results from the application of these methods to a number of atomic properties are presented.

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Abbreviations

AS:

active space

CAS:

complete active space

CI:

configuration interaction

CSF:

configurational state functions

FCPC:

full-core plus correlation

FOTOS:

first-order theory for oscillator strengths

FS:

fine-structure

GBT:

generalized Brillouin's Theorem

HF:

Hartree-Fock equations

MCHF:

multiconfiguration Hartree-Fock

MR:

multireference

NFS:

nonfine-structure

SCF:

self-consistent field

SD:

single and double

SDTQ:

single, double, triple, quadruple

STO:

Slater type orbital

References

  1. R. Glass, A. Hibbert: Comput. Phys. Commun. 16, 19 (1978)

    Article  ADS  Google Scholar 

  2. I. Lindgren, J. Morrison: Atomic Many-Body Theory (Springer, Berlin, Heidelberg, New York 1982)

    Google Scholar 

  3. P.-O. Löwdin: Phys. Rev. 97, 1509 (1955)

    Article  ADS  MathSciNet  Google Scholar 

  4. D. Layzer, Z. Horák, M. N. Lewis, D. P. Thompson: Ann. Phys. (N. Y.) 29, 101 (1964)

    Article  ADS  Google Scholar 

  5. D. Layzer: Ann. Phys. (N. Y.) 8, 271 (1959)

    Article  MATH  ADS  MathSciNet  Google Scholar 

  6. C. A. Nicolaides, D. R. Beck: Chem. Phys. Lett. 35, 79 (1975)

    Article  ADS  Google Scholar 

  7. C. Froese Fischer: Comput. Phys. Rep. 3, 273 (1986)

    ADS  Google Scholar 

  8. C. Froese Fischer: J. Comput. Phys. 13, 502 (1973)

    Article  ADS  Google Scholar 

  9. M. R. Godefroid, J. Lievin, J.-Y. Metz: Int. J. Quantum Chem. XL, 243 (1991)

    Article  Google Scholar 

  10. G. Tachiev, C. Froese Fischer: J. Phys. B 32, 5805 (1999)

    Article  ADS  Google Scholar 

  11. S. A. Alexander, J. Olsen, P. Öster, H. M. Quiney, S. Salomonson, D. Sundholm: Phys. Rev. A 43, 3355 (1991)

    Article  ADS  Google Scholar 

  12. C. Froese Fischer: J. Phys. B 26, 855 (1993)

    Article  ADS  Google Scholar 

  13. K. T. Chung, X.-W. Zhu, Z.-W. Wang: Phys. Rev. A 47, 1740 (1993)

    Article  ADS  Google Scholar 

  14. E. Lindroth, H. Persson, S. Salomonson, A.-M. Mårtensson-Pendrill: Phys. Rev. A 45, 1493 (1992)

    Article  ADS  Google Scholar 

  15. R. L. Kelly: J. Phys. Chem. Ref. Data 16, 1371-1678 (1987), Suppl. 1

    Google Scholar 

  16. K. T. Chung: Many-Body Theory of Atomic Structure and Photoionization, ed. by T. N. Chang (World Scientific, Singapore 1993) p. 83

    Google Scholar 

  17. E. Clementi, C. Roetti: At. Data Nucl. Data Tables 14, 177 (1974)

    Article  ADS  Google Scholar 

  18. A. Hibbert: Comput. Phys. Commun. 9, 141 (1975)

    Article  ADS  Google Scholar 

  19. M. Bentley, H. W. van der Hart, M. Landtman, G. M. S. Lister, Y.-T. Shen, N. Vaeck: Phys. Scr. T47, 7 (1993)

    Article  ADS  Google Scholar 

  20. T. Brage, C. Froese Fischer: Phys. Scr. 49, 651 (1994)

    Article  ADS  Google Scholar 

  21. O. Zatsarinny, C. Froese Fischer: J. Phys. B 35, 4669 (2002)

    Article  ADS  Google Scholar 

  22. D. S. Hughes, C. Eckart: Phys. Rev. 36, 694 (1930)

    Article  ADS  Google Scholar 

  23. W. H. King: Isotope Shifts in Atomic Spectra (Plenum, New York 1984)

    Google Scholar 

  24. P. Jönsson, S. G. Johansson, C. Froese Fischer: Astrophys. J. 429, L45 (1994)

    Article  ADS  Google Scholar 

  25. I. Lindgren, A. Rosén: Case Stud. At. Phys. 1772 4, 93 (1974)

    Google Scholar 

  26. P. Raghavan: At. Data Nucl. Data Tables 42, 189 (1989)

    Article  ADS  Google Scholar 

  27. P. Pyykkö: Z. Naturforsch. 47a, 189 (1992)

    Google Scholar 

  28. U. Fano: Phys. Rev. 129, 1866 (1961)

    Article  ADS  Google Scholar 

  29. G. Miecznik, T. Brage, C. Froese Fischer: Phys. Rev. A 47, 3718 (1993)

    Article  ADS  Google Scholar 

  30. T. Andersen, L. H. Andersen, P. Balling, H. K. Haugen, P. Hvelplund, W. W. Smith, K. Taulbjerg: Phys. Rev. A 47, 890 (1993)

    Article  ADS  Google Scholar 

  31. T. Brage, C. Froese Fischer, N. Vaeck: J. Phys. B 26, 621 (1993)

    Article  ADS  Google Scholar 

  32. J. Xi, C. Froese Fischer: Phys. Rev. A 53, 3169 (1996)

    Article  ADS  Google Scholar 

  33. O. Zatsarinny, C. Froese Fischer: J. Phys. B 35, 4161 (2002)

    Article  ADS  Google Scholar 

  34. H. Bachau, E. Cormier, J. E. Hansen, F. Martin: Rep. Prog. Phys. 64, 1815 (2001)

    Article  ADS  Google Scholar 

  35. K. T. Chung: Proceedings of the international conference on highly charged ions, Manhattan Kansas, 1992. In: AIP Conference Proceedings #274 (AIP, New York 1993)

    Google Scholar 

  36. A. Gaupp, P. Kuske, H. J. Andrä: Phys. Rev. A 26, 3351 (1982)

    Article  ADS  Google Scholar 

  37. U. Volz, H. Schmoranzer: Phys. Scripta T65, 48 (1996)

    Article  ADS  Google Scholar 

  38. P. Jönsson, A. Ynnerman, C. Froese Fischer, M. R. Godefroid, J. Olsesn: Phys. Rev. A 53, 4021 (1996)

    Article  ADS  Google Scholar 

  39. J. Olsen, M. R. Godefroid, P. Jönsson, P. Å. Malmqvist, C. Froese Fischer: Phys. Rev. E 52, 449 (1995)

    Article  Google Scholar 

  40. C. Froese Fischer, J. B. Lagowski, S. H. Vosko: Phys. Rev. Lett. 59, 2263 (1987)

    Article  ADS  Google Scholar 

  41. D. J. Pegg, J. S. Thompson, R. N. Compton, G. D. Alton: Phys. Rev. Lett. 59, 2267 (1989)

    Article  ADS  Google Scholar 

  42. K. W. McLaughlin, D. W. Duquette: Phys. Rev. Lett. 72, 1176 (1994)

    Article  ADS  Google Scholar 

  43. H. W. van der Hart, C. Laughlin, J. E. Hansen: Phys. Rev. Lett. 71, 1506 (1993)

    Article  ADS  Google Scholar 

  44. T. R. O'Brian, J. E. Lawler: Astron. Astrophys. 255, 420 (1992)

    ADS  Google Scholar 

  45. C. Froese Fischer, T. Brage: Can. J. Phys. 70, 1283 (1992)

    ADS  Google Scholar 

  46. C. Froese Fischer: J. Phys. B 26, 855 (1993)

    Article  ADS  Google Scholar 

  47. J. Dellwo, Y. Liu, D. J. Pegg, G. D. Alton: Phys. Rev. A 45, 1544 (1992)

    Article  ADS  Google Scholar 

  48. M. R. Godefroid, C. Froese Fischer: Phys. Rev. A 60, R2637 (1999)

    Article  ADS  Google Scholar 

  49. I. I. Sobel'man: Introduction to the Theory of Atomic Spectra (Pergamon, Oxford 1972)

    Google Scholar 

  50. R. D. Cowan: The Theory of Atomic Structure and Spectra (Univ. of California Press, Berkeley 1981)

    Google Scholar 

  51. C. Froese Fischer: Computer Phys. Commun. 64, 369 (1991)

    Article  ADS  Google Scholar 

  52. C. Froese Fischer, P. Jönsson: Comput. Phys. Commun. 84, 37 (1994)

    Article  ADS  Google Scholar 

  53. C. Froese Fischer, T. Brage, P. Jönsson: Computational Atomic Structure: An MCHF approach (IOP, Bristol 1997)

    Google Scholar 

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Authors and Affiliations

  1. Department of Electrical Engineering Computer Science, Vanderbilt University, 1679, Station B, 37235, Nashville, TN, USA

    Charlotte Fischer

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  1. Charlotte Fischer
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Correspondence to Charlotte Fischer .

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Editors and Affiliations

  1. Department of Physics, University of Windsor, 401 Sunset St., N9B 3P4, Windsor, ON, Canada

    Gordon Drake Prof.

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© 2006 Springer-Verlag

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Fischer, C. (2006). Atomic Structure: Multiconfiguration Hartree-Fock Theories. In: Drake, G. (eds) Springer Handbook of Atomic, Molecular, and Optical Physics. Springer Handbooks. Springer, New York, NY. https://doi.org/10.1007/978-0-387-26308-3_21

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