期刊
PHYSICAL REVIEW B
卷 81, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.115108
关键词
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资金
- Deutsche Forschungsgemeinschaft
- Academy of Finland
- European Community through a Marie Curie IIF [MIF1-CT-2006-040222]
- CONICET of Argentina [PIP 5254]
- DOE [DE-FG0205ER46203]
We extend the Becke-Johnson approximation [A. D. Becke and E. R. Johnson, 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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