Density gradients for the exchange energy of electrons in two dimensions

Stefano Pittalis, Esa Räsänen, José G. Vilhena, and Miguel A. L. Marques
Phys. Rev. A 79, 012503 – Published 7 January 2009

Abstract

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983); J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy by a factor of 4 with respect to the simple local density approximation.

  • Figure
  • Received 27 October 2008

DOI:https://doi.org/10.1103/PhysRevA.79.012503

©2009 American Physical Society

Authors & Affiliations

Stefano Pittalis1,2,*, Esa Räsänen1,2,3,†, José G. Vilhena2,4, and Miguel A. L. Marques2,4,‡

  • 1Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany
  • 2European Theoretical Spectroscopy Facility (ETSF)
  • 3Nanoscience Center, Department of Physics, University of Jyväskylä, FI-40014 Jyväskylä, Finland
  • 4Laboratoire de Physique de la Matière Condensé et Nanostructures, Université Lyon I, CNRS, UMR 5586, Domaine scientifique de la Doua, F-69622 Villeurbanne Cedex, France

  • *pittalis@physik.fu-berlin.de
  • erasanen@jyu.fi
  • marques@tddft.org

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Vol. 79, Iss. 1 — January 2009

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