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• W2010285095 abstract "We study the asymptotic expansion of the neutral-atom energy as the atomic number Z→∞, presenting a new method to extract the coefficients from oscillating numerical data. Recovery of the correct expansion yields a condition on the Kohn–Sham kinetic energy that is important for the accuracy of approximate kinetic energy functionals for atoms, molecules, and solids. For example, this determines the small gradient limit of any generalized gradient approximation and conflicts somewhat with the standard gradient expansion. Tests are performed on atoms, molecules, and jellium clusters using densities constructed from Kohn–Sham orbitals. We also give a modern, highly accurate parametrization of the Thomas–Fermi density of neutral atoms." @default.
• W2010285095 created "2016-06-24" @default.
• W2010285095 creator A5014987686 @default.
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• W2010285095 date "2009-01-20" @default.
• W2010285095 modified "2023-09-29" @default.
• W2010285095 title "Condition on the Kohn–Sham kinetic energy and modern parametrization of the Thomas–Fermi density" @default.
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• W2010285095 doi "https://doi.org/10.1063/1.3059783" @default.
• W2010285095 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19173510" @default.
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