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Kirzhnits gradient expansion in two dimensions

A. Putaja, E. Räsänen, R. van Leeuwen, J. Vilhena, M. Marques

Physical Review B, 85, 165101, (2012)

DOI: 10.1103/physrevb.85.165101

Download: BibTEX

We derive the semiclassical Kirzhnits expansion of the D-dimensional one-particle density matrix up to the second order in ℏ. 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 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.

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