On the Kirzhnits gradient expansion in two dimensions
Strongly Correlated Electrons
2012-04-19 v1 Mathematical Physics
math.MP
Abstract
We derive the semiclassical Kirzhnits expansion of the D-dimensional one-particle density matrix up to the second order in . 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.
Cite
@article{arxiv.1111.6474,
title = {On the Kirzhnits gradient expansion in two dimensions},
author = {A. Putaja and E. Rasanen and R. van Leeuwen and J. G. Vilhena and M. A. L. Marques},
journal= {arXiv preprint arXiv:1111.6474},
year = {2012}
}