Density gradients for the exchange energy of electrons in two dimensions

Stefano Pittalis, Esa Räsänen, Jose G. Vilhena, Miguel A. L. Marques

Research output: Contribution to journalArticleScientificpeer-review

28 Citations (Scopus)

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.

Original languageEnglish
Article number012503
Number of pages5
JournalPhysical Review A
Volume79
Issue number1
DOIs
Publication statusPublished - Jan 2009
Externally publishedYes
Publication typeA1 Journal article-refereed

Keywords

  • density functional theory
  • exchange interactions (electron)
  • gradient methods
  • quantum dots
  • QUANTUM DOTS
  • FUNCTIONAL THEORY
  • GAS
  • APPROXIMATIONS
  • ACCURATE
  • BEHAVIOR
  • OCTOPUS
  • HOLE
  • TOOL

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