2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1997

Kirzhnits gradient expansion in two dimensions

Authors: A. Putaja, E. Räsänen, R. van Leeuwen, J.G. Vilhena, and M.A.L. Marques

Ref.: Phys. Rev. B 85, 165101 (2012)

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 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.

Citations: 20 (Google scholar)

DOI: 10.1103/PhysRevB.85.165101

URL: link.aps.org

Download

Bibtex:

@article{Putaja_2012,
	doi = {10.1103/physrevb.85.165101},
	url = {https://doi.org/10.1103%2Fphysrevb.85.165101},
	year = 2012,
	month = {apr},
	publisher = {American Physical Society ({APS})},
	volume = {85},
	number = {16},
	author = {A. Putaja and E. Räsänen and R. van Leeuwen and J. G. Vilhena and M. A. L. Marques},
	title = {Kirzhnits gradient expansion in two dimensions},
	journal = {Physical Review B}
}