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

S. Pittalis, E. Räsänen, and C. R. Proetto
Phys. Rev. B 81, 115108 – Published 3 March 2010

Abstract

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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  • Received 8 July 2009

DOI:https://doi.org/10.1103/PhysRevB.81.115108

©2010 American Physical Society

Authors & Affiliations

S. Pittalis1,2,3,*, E. Räsänen4,†, and C. R. Proetto1,2,‡

  • 1Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany
  • 2European Theoretical Spectroscopy Facility (ETSF)
  • 3Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA
  • 4Nanoscience Center, Department of Physics, University of Jyväskylä, FI-40014 Jyväskylä, Finland

  • *pittaliss@missouri.edu
  • erasanen@jyu.fi
  • Permanent address: Centro Atómico Bariloche and Instituto Balseiro, 8400 S.C. de Bariloche, Río Negro, Argentina.

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Vol. 81, Iss. 11 — 15 March 2010

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