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• W2048890133 abstract "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." @default.
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• W2048890133 date "1992-05-20" @default.
• W2048890133 modified "2023-09-26" @default.
• W2048890133 title "Spline methods for multiconfiguration Hartree-Fock calculations" @default.
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• W2048890133 doi "https://doi.org/10.1002/qua.560420422" @default.
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