Local Behavior of the First-Order Gradient Correction to the Thomas-Fermi Kinetic Energy Functional

Details Local Behavior of the First-Order Gradient Correction to the Thomas-Fermi Kinetic Energy Functional Local Behavior of the First-Order Gradient Correction to the Thomas-Fermi Kinetic Energy Functional

2009-07-09

arxiv.org/abs/0907.1630v1

The Journal of Chemical Physics 131, 164117 (2009)

Physics

Condensed Matter

Other Condensed Matter

7 pages, 2 tables, 4 figures

Scientific paper

The first order gradient correction to the Thomas-Fermi functional, proposed by Haq, Chattaraj and Deb (Chem. Phys. Lett. vol. 81, 8031, 1984) has been studied by evaluating both the total kinetic energy and the local kinetic energy density. For testing the kinetic energy density we evaluate its deviation from an exact result through a quality factor, a parameter that reflects the quality of the functionals in a better way than their relative errors. The study is performed on two different systems: light atoms (up to Z=18) and a noninteracting model of fermions confined in a Coulombic-type potential. It is found than this approximation gives very low relative errors and a better local behavior than any of the usual generalized gradient approximation semilocal kinetic density functionals.

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