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Tests and applications for atoms of an optimized semiexplicit density functional method

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Abstract

We present a semiexplicit density functional for the energy of an N-electron system based on a modified Thomas–Fermi–Dirac approach. The resulting equations are analytically solved for a non-interacting electron atom, which gives insight about the precision that can be reached with the present method. The computational procedure and results for the application to real atoms are also described.

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Authors and Affiliations

  1. Departamento de Física Atómica, Molecular y Nuclear, Facultad de Ciencias, Universidad de Granada, 18071, Granada, Spain

    I. Porras

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  1. I. Porras
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Correspondence to I. Porras.

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Porras, I. Tests and applications for atoms of an optimized semiexplicit density functional method. J Math Chem 46, 795–810 (2009). https://doi.org/10.1007/s10910-009-9554-0

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  • DOI: https://doi.org/10.1007/s10910-009-9554-0

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