• Title of article

    Electron removal energies from density functional computations

  • Author/Authors

    Harris، نويسنده , , M. and Ballone، نويسنده , , P.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1999
  • Pages
    7
  • From page
    420
  • To page
    426
  • Abstract
    We present a simple method for estimating electron removal energies from ground-state density functional computations. We discuss the relation of our method with previous schemes, like the self-interaction correction, the Slater transition state method, and a semi-empirical scheme. The comparison of our results with experimental data for atoms and molecules shows that the proposed method corrects most of the error present in the single electron eigenvalues of density functional theory.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1999
  • Journal title
    Chemical Physics Letters
  • Record number

    1777614