Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Canard phenomenon and localization of oscillations in the Belousov–Zhabotinsky reaction with global feedback
The occurrence of spatial domains of large amplitude oscillation on a background of small amplitude oscillation in a reaction–diffusion system is called localization. We study, analytically and n...
Next Article
Preconditioned iterative minimization for linear-scaling electronic structure calculations
Linear-scaling electronic structure methods are essential for calculations on large systems. Some of these approaches use a systematic basis set, the completeness of which may be tuned with an adjusta...

Exponential variational expansion in relative coordinates for highly accurate bound state calculations in four-body systems

J. Chem. Phys. 119, 8833 (2003); doi:10.1063/1.1613943

Issue Date: 1 November 2003

You are not logged in to this journal. Log in

Frank E. Harris
Department of Physics, University of Utah, Salt Lake City, Utah 84112
Quantum Theory Project, University of Florida, Gainesville, Florida 32611

Alexei M. Frolov and Vedene H. Smith, Jr.
Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada
Exponential variational expansions in relative coordinates are considered for four-body systems. All matrix elements needed for bound-state calculations are expressed as linear combinations of fifth- and sixth-order derivatives of a basic four-body integral. Computation of the basic four-body integral and its derivatives is performed directly, i.e., without any use of the branch tracking in the complex plane that is required in the Fromm/Hill approach, and by methods that take into account the termwise singularities of the formulas. The final computational procedure is relatively simple, physically transparent, and numerically stable. The methods are illustrated with sample data that show the importance of a singularity-canceling approach and that the increased precision thereby made possible permits more accurate wave function optimization than heretofore.©2003 American Institute of Physics.
History: Received 16 July 2003; accepted 7 August 2003
Permalink: http://link.aip.org/link/?JCPSA6/119/8833/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (111 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.15.Pf
    Variational techniques (atoms and molecules)
  • YEAR: 2003

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (36)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. E. A. Hylleraas, Z. Phys. 54, 347 (1929).
  2. H. M. James and A. S. Coolidge, J. Chem. Phys. 1, 825 (1933).
  3. H. M. James and A. S. Coolidge, Phys. Rev. 49, 688 (1936).
  4. M. Born and J. R. Oppenheimer, Ann. Phys. (Leipzig) 84, 457 (1927).
  5. E. A. Hylleraas, Phys. Rev. 71, 491 (1947).
  6. E. A. Hylleraas and A. Ore, Phys. Rev. 71, 493 (1947).
  7. A. Ore, Phys. Rev. 71, 913 (1947).
  8. Y. K. Ho, Phys. Rev. A 33, 3584 (1986).
  9. A. M. Frolov and V.H. Smith, Jr., J. Phys. B 29, L433 (1996).
  10. D. M. Fromm and R.N. Hill, Phys. Rev. A 36, 1013 (1987).
  11. T. K. Rebane and O.N. Yusupov, Opt. Spektrosk. 73, 875 (1992)
    12. [Opt. Spectrosc. 73, 523 (1992)].
  12. T. K. Rebane, V.S. Zotev, and O. N. Yusupov, Zh. Eksp. Teor. Fiz. 110, 55 (1996)
    13. [JETP 83, 28 (1996)].
  13. D. B. Kinghorn and R. D. Poshusta, Phys. Rev. A 47, 3671 (1993).
  14. P. M. Kozlowski and L. Adamowicz, Phys. Rev. A 48, 1903 (1993).
  15. A. M. Frolov and V. H. Smith, Jr., Phys. Rev. A 55, 2662 (1997).
  16. J. Usukura, K. Varga, and Y. Suzuki, Phys. Rev. A 58, 1918 (1998).
  17. F. E. Harris, Phys. Rev. A 55, 1820 (1997).
  18. A. M. Frolov and V. H. Smith, Jr., J. Chem. Phys. 115, 1187 (2001).
  19. T. K. Rebane, Opt. Spektrosk. 75, 945 (1993)
    20. [Opt. Spectrosc. 75, 557 (1993)].
  20. D. R. Hartree, Proc. Cambridge Philos. Soc. 24, 89 (1928).
  21. D. H. Whiffen, Pure Appl. Chem. 50, 75 (1978).
  22. C. L. Schwartz, Phys. Rev. 123, 1700 (1961).
  23. J. -L. Calais and P.-O. Löwdin, Mol. Phys. 8, 203 (1962).
  24. A. M. Frolov and V. H. Smith, Jr., Phys. Rev. A 53, 3853 (1996).
  25. A. K. Bhatia and A. Temkin, Rev. Mod. Phys. 36, 1050 (1964).
  26. A. M. Frolov, V. H. Smith, Jr., and F. E. Harris (unpublished).
  27. R. A. Malfliet and J. A. Tjon, Nucl. Phys. A127, 161 (1969).
  28. N. N. Kolesnikov and V. I. Tarasov, Yad. Fiz. 35, 609 (1982)
    29. [Sov. J. Nucl. Phys. 35, 354 (1982)].
  29. A. M. Frolov and V. H. Smith, Jr., Phys. Rev. C 51, 423 (1995).
  30. P. Petelenz and V. H. Smith, Jr., Phys. Rev. B 17, 3253 (1978).
  31. T. Hashino, S. Nakazaki, T. Kato, and H. Kashiwabara, Phys. Lett. A 123, 236 (1987).
  32. L. Lewin, Polylogarithms and Associated Functions (North-Holland, Amsterdam, 1981).
  33. Handbook of Mathematical Functions, edited by M. Abramowitz and I. Stegun (Dover, New York, 1972).
  34. A product of Waterloo Maple Inc., Waterloo, Ontario, Canada (see http://www.maplesoft.com).
  35. V. S. Zotev and T. K. Rebane, Phys. Rev. A 65, 062501 (2002).
  36. E. Remiddi, Phys. Rev. A 44, 5492 (1991).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics