Exact condition on the Kohn-Sham kinetic energy, and modern parametrization of the Thomas-Fermi density

Details Exact condition on the Kohn-Sham kinetic energy, and modern parametrization of the Thomas-Fermi density Exact condition on the Kohn-Sham kinetic energy, and modern parametrization of the Thomas-Fermi density

2008-10-11

arxiv.org/abs/0810.1992v1

Physics

Atomic and Molecular Clusters

10 pages, 9 figures, submitted at JCP

Scientific paper

10.1063/1.3059783

We study the asymptotic expansion of the neutral-atom energy as the atomic number Z goes to infinity, presenting a new method to extract the coefficients from oscillating numerical data. We find that recovery of the correct expansion is an exact condition on the Kohn-Sham kinetic energy that is important for the accuracy of approximate kinetic energy functionals for atoms, molecules and solids, when evaluated on a Kohn-Sham density. 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. We also give a modern, highly accurate parametrization of the Thomas-Fermi density of neutral atoms.

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