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Titel: Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method
Autor(en): Heinemann, DirkRosén, ArneFricke, Burkhard
Klassifikation (DDC): 530 - Physik (Physics)
Erscheinungsdatum: 1990
Zitierform: In: Physica scripta. - Stockholm : Royal Swedish Acad. of Sciences, 42.1990, S. 692-696
Zusammenfassung: The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N_2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for diatomic molecules with the traditional LCAO quantum chemical methods and the newly developed finite difference method on the HF-level. In general the accuracy increases from the LCAO - to the finite difference - to the finite element method.
URI: urn:nbn:de:hebis:34-2008100124191
ISSN: 0031-8949
Sammlung(en):Publikationen

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