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Local behavior of the first-order gradient correction to the Thomas–Fermi kinetic energy functional

J. Chem. Phys. 131, 164117 (2009); doi:10.1063/1.3246863

Published 30 October 2009

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David García-Aldea,1 T. Martín-Blas,2 and J. E. Alvarellos1
1Departamento de Física Fundamental, UNED, Apartado 60.141, E-28080 Madrid, Spain
2Departamento de Ciencias Básicas, E.U.I.T. Forestal, Universidad Politécnica de Madrid, Ciudad Universitaria, E-28040 Madrid, Spain
The first-order gradient correction to the Thomas–Fermi functional proposed by Haq et al. [Chem. Phys. Lett. 111, 79 (1984)] has been tested by evaluating both the total kinetic energy and the local kinetic energy density. For the kinetic energy density, we have evaluated its deviation from the exact orbital-based result through a quality factor 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, a system that provides useful insights about the performance of the functionals when the ground state is degenerate. It is found that this approximation gives very low relative errors and a better local behavior than any other kinetic energy density functional. ©2009 American Institute of Physics
History: Received 22 July 2009; accepted 21 September 2009; published 30 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164117/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.bt
    Statistical model calculations (atoms and molecules)
  • 31.15.E-
    Density-functional theory (atoms and molecules)
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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