Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules

Abstract

We construct and study several semilocal density functional approximations for the positive Kohn-Sham kinetic energy density. These functionals fit the kinetic energy density of the Airy gas and they can be accurate for integrated kinetic energies of atoms, molecules, jellium clusters and jellium surfaces. We find that these functionals are the most accurate ones for atomization kinetic energies of molecules and for fragmentation of jellium clusters. We also report that local and semilocal kinetic energy functionals can show "binding" when the density of a spin unrestricted Kohn-Sham calculation is used.

7 pages, 7 figures

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• Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory
• Jellium-with-gap model applied to semilocal kinetic functionals
• Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
• Nonlocal Kinetic Energy Density Functionals for Isolated Systems via Local Density Approximation Kernels
• Generalized gradient approximation correlation energy functionals based on the uniform electron gas with gap model
• Quantum oscillations in the kinetic energy density: Gradient corrections from the Airy gas
• Methods to generate the reference total and Pauli kinetic potentials
• Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems