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- W2273671941 abstract "We derive the semiclassical Kirzhnits expansion of the D-dimensional one-particle density matrix up to the second order in $hbar$. We focus on the two-dimensional (2D) case and show that all the gradient corrections both to the 2D one-particle density and to the kinetic energy density vanish. However, the 2D Kirzhnits expansion satisfies the consistency criterion of Gross and Proetto [J. Chem. Theory Comput. 5, 844 (2009)] for the functional derivatives of the density and the noninteracting kinetic energy with respect to the Kohn-Sham potential. Finally we show that the gradient correction to the exchange energy diverges in agreement with the previous linear-response study." @default.
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- W2273671941 date "2012-04-02" @default.
- W2273671941 modified "2023-09-25" @default.
- W2273671941 title "Kirzhnits gradient expansion in two dimensions" @default.
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- W2273671941 doi "https://doi.org/10.1103/physrevb.85.165101" @default.
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