Continuum wavefunctions calculations with least-squares schemes in a B-splines basis
✍ Scribed by M. Brosolo; P. Decleva; A. Lisini
- Book ID
- 103047367
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 713 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0010-4655
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✦ Synopsis
A diagonalization algorithm recently proposed for the continuum wavefunctions calculation is studied in the context of least-squares approaches. Other schemes are obtained and their convergence properties and accuracy are compared. Excellent convergence in the case of the Coulomb problem in a spline functions basis is achieved by all schemes, although significantly superior accuracy at the same level of treatment is afforded by the truly least-squares formulations. The computational advantages due to the symmetric and positive-definite nature of the matrix involved in the latter approaches are investigated in a single one-centre expansion for the H~system, and may well offset the additional complexity involved.