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28 May 2022
 
  » arxiv » 0909.0364

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Becke-Johnson-type exchange potential for two-dimensional systems
S. Pittalis ; E. Rasanen ; C. R. Proetto ;
Date 2 Sep 2009
AbstractWe extend the Becke-Johson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to (quasi) two-dimensional systems. We prove and demonstrate that a direct extension of the underlying formalism to two-dimensional systems 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 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.
Source arXiv, 0909.0364
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