• Title of article

    A correlation functional for use with exact exchange in Kohn–Sham density functional theory

  • Author/Authors

    Cafiero، نويسنده , , Mauricio، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2006
  • Pages
    6
  • From page
    126
  • To page
    131
  • Abstract
    We present a modification of the generalized gradient approximation (GGA) correlation functional form which, when paired with the SC-α approximation to the exact exchange functional, scales the gradient correction to correlation to produce a correlation functional which is compatible with exact exchange. This inexpensive method yields calculated thermochemical properties whose accuracy rivals that of conventional GGAs without the usual compensation of errors between exchange and correlation.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2006
  • Journal title
    Chemical Physics Letters
  • Record number

    1917259