• Title of article

    Padé approximation for the polynomial representation of the correlation energy density functional

  • Author/Authors

    P. and Lَpez-Boada، نويسنده , , Roberto and Karasiev، نويسنده , , Valentin and Liu، نويسنده , , Shubin، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1997
  • Pages
    10
  • From page
    443
  • To page
    452
  • Abstract
    Polynomials in the one-third power of the density were recently proposed to represent approximately the correlation energy density functional [S. Liu and R.G. Parr, Phys. Rev. A 53 (1996) 2211]. Studied in the present work is a Padé-approximant in that same variable which overcomes weaknesses in the polynomial form. Numerical results for atoms and molecules show that Padé forms fairly reproduce the experimental values, and are comparable in accuracy with other commonly used local functionals for the correlation energy.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1997
  • Journal title
    Chemical Physics Letters
  • Record number

    1780853