ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The earlier numerical multiconfiguration Hartree-Fock atomic structure package was not designed with high-performance computers in mind. In this paper, some new algorithms based on spline-Galerkin methods are described that are appropriate for concurrent/vector architectures. The goal is to improve the level of numerical accuracy by several orders of magnitude using fewer basis functions than points in a numerical grid. Of critical importance is the robustness of the code: The most serious problems in the numerical implementation were associated with orthogonality constraints. In a spline basis approach, the orthogonality requirements can be integrated into quadratically convergent update procedures. These procedures are evaluated for a number of cases.
Additional Material:
7 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560420422
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