• Title of article

    Laurent series expansions in density functional theory

  • Author/Authors

    Alexander Wang، نويسنده , , Yan and Liu، نويسنده , , Shubin and Parr، نويسنده , , Robert G.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1997
  • Pages
    9
  • From page
    14
  • To page
    22
  • Abstract
    It is shown that various energy functionals in density functional theory, including the total correlation functional Ec[ϱ], its kinetic-energy component Tc[ϱ], and its electron-electron repulsion component Vc[ϱ], can be expanded to good accuracy in Laurent series in terms of a common set of homogeneous functionals of different specific degrees in coordinate scaling: …, (1 + n), …, 2, 1, 0, −1, − 2, …, (1 - n), … From the asymptotic behavior of the Kohn-Sham effective potential, it is further argued that the local approximation to such Laurent series requires a complete truncation of the Taylor-like component of the Laurent series, and the remaining series are combinations of functionals 〈ϱκ〈 homogeneous in ϱ of degrees k = 4/3, 5/3, 2, 7/3, …, (4 + n)/3, …. Numerical results on atoms confirm the soundness of this theory. Several exact integro-differential relations are derived within the adiabatic connection formulation.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1997
  • Journal title
    Chemical Physics Letters
  • Record number

    1779903