Exchange-correlation energy functionals for electrons in two dimensions.

POSTER

Abstract

Two-dimensional (2D) electronic systems have attracted vast interest in condense matter physics since the beginning of semiconductor technology. Density-functional theory (DFT) is among the available theoretical and computational methods to deal with many-electron systems. Fundamental quantity in DFT is the exchange-correlation (xc) energy functional. In practice, this functional needs to be approximated. Many approximations have been developed for three-dimensional (3D) systems that, unfortunately, are inadequate for 2D systems. Hence, there is a clear need for new approximations specifically designed for 2D systems. Following this important need, efficient and practical expressions for the xc-energy of electrons in 2D are presented. Numerical results for finite systems show that the proposed functionals outperform the standard 2D local-spin-density approximation.

Authors

  • Stefano Pittalis

    • Department of Physics and Astronomy, University of Missouri, Columbia, USA
    • Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF); University of Missouri-Columbia, USA
  • E. Rasanen

    • University of Jyvaskyla, Finland; European Theoretical Spectroscopy Facility (ETSF)
  • C. Proetto

    • Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF)
  • M. Marques

    • CNRS, Universite Lyon I, France; European Theoretical Spectroscopy Facility (ETSF)
  • E.K.U. Gross

    • Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF); Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany