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View Article and Find Full Text PDFSystematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure.
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Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A.I. Virtanens Plats 1, University of Helsinki FI-00014, Finland.
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have either not been systematic, having only looked at select atoms and/or select electron configurations, or they have not used robust numerical methods. To remedy the situation, we perform in this work a methodical study of atoms in hard-wall confinement with the HelFEM program, which employs the finite element method that trivially implements the hard-wall potential, guarantees variational results, and allows for easily finding the numerically exact solution. Our fully numerical calculations are based on nonrelativistic density functional theory and spherically averaged densities.
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