Becke-Johnson-type exchange potential for two-dimensional systems
Strongly Correlated Electrons
2010-04-08 v2 Materials Science
Abstract
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact exchange potential, and thus a considerable improvement over the commonly applied local-density approximation.
Keywords
Cite
@article{arxiv.0909.0364,
title = {Becke-Johnson-type exchange potential for two-dimensional systems},
author = {S. Pittalis and E. Rasanen and C. R. Proetto},
journal= {arXiv preprint arXiv:0909.0364},
year = {2010}
}
Comments
submitted to Phys. Rev. B on July 9th, 2009