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Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functional

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Published in Chemical Physics Letters. 2002, vol. 360, no. 3-4, p. 209-216
Abstract The approximate nonempirical kinetic-energy functional proposed by Tal and Bader is analyzed for polyatomic systems. The performance of this functional and the functionals derived from the gradient expansion approximation truncated to zeroth, second, and fourth order is investigated for a testing set of 68 neutral and charged molecules. It is shown that the Tal–Bader functional, despite the simplicity of the idea behind its construction, leads to significantly better total kinetic energies than the gradient expansion approximation functionals. The local behavior of the kinetic-energy density derived from the Tal–Bader functional is also discussed.
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Research group Groupe Wesolowski
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TRAN, Fabien, WESOLOWSKI, Tomasz Adam. Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functional. In: Chemical Physics Letters, 2002, vol. 360, n° 3-4, p. 209-216. https://archive-ouverte.unige.ch/unige:3233

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Deposited on : 2009-09-21

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