Becke-Johnson-type exchange potential for two-dimensional systems

Details Becke-Johnson-type exchange potential for two-dimensional systems Becke-Johnson-type exchange potential for two-dimensional systems

2009-09-02

arxiv.org/abs/0909.0364v2

Phys. Rev. B 81, 115108 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

submitted to Phys. Rev. B on July 9th, 2009

Scientific paper

10.1103/PhysRevB.81.115108

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.

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