Integration by Cell Algorithm for Slater Integrals in a Spline Basis

Journal of Computational Physics

Volumn 156, Issue 2, 1999, Pages 257-271

  Qiu, Yanghui ^a   Fischer, Charlotte Froese ^a  

^a VANDERBILT UNIVERSITY   (United States)

Author keywords

B spline; Slater integral

Indexed keywords

CYTOLOGY; DIFFERENTIAL EQUATIONS; INTERPOLATION;

B SPLINES; B-SPLINE BASIS; GAUSSIAN QUADRATURES; INDIVIDUAL CELLS; PIECE-WISE; PROPERTY; SLATER INTEGRALS; SPLINE-BASIS; TWO-DIMENSIONAL; TWO-DIMENSIONAL INTEGRATIONS;

CELLS;

EID: 0347039984     PISSN: 00219991     EISSN: None     Source Type: Journal    
DOI: 10.1006/jcph.1999.6361     Document Type: Article

References (23)

1. A. Altenberger-Siczek and T. L. Gilbert, Spline bases for atomic calculations, J. Chem. Phys. 64, 432 (1976).
2. C. Bottcher and M. R. Strayer, Relativistic theory of fermions and classical field on a collocation lattice, Ann. Phys. (N.Y.) 175, 64 (1987).
3. W. R. Johnson and J. Sapirstein, Computation of second-order many-body corrections in relativistic atoms, Phys. Rev. Lett. 57, 1126 (1986).
4. W. R. Johnson, M. Idrees, and J. Sapirstein, Second-order energies and third-order matrix elements of alkali atoms, Phys. Rev. A 35, 3218 (1987).
5. W. R. Johnson, S. A. Blundell, and J. Sapirstein, Finite basis sets for the Dirac equation constructed from B splines, Phys. Rev. A 35, 3218 (1988).
6. C. Fischer and M. Idrees, Spline algorithms for continuum functions, Comput. Phys. 3, 53 (1989).
7. C. Fischer and M. Idrees, Spline methods for resonances in photoionization cross sections, J. Phys. B 23, 679 (1990).
8. C. Fischer and W. Guo, Spline algorithms for the Hartree-Fock equation for the helium ground state, J. Comput. Phys. 90, 486 (1990).
9. C. Fischer, W. Guo, and Z. Shen, Spline methods for multiconfiguration Hartree-Fock calculations, Int. J. Quantum. Chem. 42, 849 (1992).
10. Y. T. Shen, M. Landtman, and J. E. Hansen, Ab-initio calculation of orthogonal parameters for complex configurations using B-splines, J. Phys. B 23, L121 (1990).
11. 3+ using B-splines, J. Phys. B 25, 41 (1992).
12. - photoionization, J. Phys. B 27, 4867 (1994).
13. M. Venuti, P. Decleva, and A. Lisini, Accurate multichannel continuum states by a general configuration interaction expansion in a B-spline basis: Application to He photoionization, J. Phys. B 29, 5315 (1996).
14. - photodetachment, J. Phys. B 30, 4839 (1997).
15. H. van der Hart, B-spline methods in R-matrix theory for scattering in two-electron systems, J. Phys. B 30, 453 (1997).
16. J. Sapirstein and W. R. Johnson, The use of basis splines in theoretical atomic physics, J. Phys. B 29, 5213 (1996).
17. C. Fischer, The Hartree-Fock Method for Atoms (Wiley, 1977) New York.
18. C. deBoor, A Practical Guide to Splines (Springer-Verlag, New York, 1978).
19. A. S. Umar, J. Wu, M. R. Strayer, and C. Bottcher, Basis-spline collocation method for the lattice solution of boundary value problems, J. Comput. Phys. 93, 426 (1991).
20. - and He, J. Phys. B 25, 5289 (1992).
21. o) below the He(n = 4) threshold, Phys. Rev. A 53, 3169 (1996).
22. C. F. Fischer, Concurrent vector algorithms for spline solutions of the helium pair equation, Int. J. Supercom. Appl. 5, 5 (1991).
23. Yanghui Qiu, Integration by Cell Algorithm for Slater Integrals in a Spline Basis, Thesis, Vanderbilt University, May 1999 (unpublished).