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Article overview
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Becke-Johnson-type exchange potential for two-dimensional systems | S. Pittalis
; E. Rasanen
; C. R. Proetto
; | Date: |
2 Sep 2009 | Abstract: | We 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 | Services: | Forum | Review | PDF | Favorites |
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