• Title of article

    The equivalence of the Piris Natural Orbital Functional 5 (PNOF5) and the antisymmetrized product of strongly orthogonal geminal theory

  • Author/Authors

    Pernal، نويسنده , , Katarzyna، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2013
  • Pages
    3
  • From page
    127
  • To page
    129
  • Abstract
    We show that a recently proposed natural orbital functional by Piris et al. PNOF5, is equivalent to the antisymmetrized product of strongly orthogonal geminal (APSG) approach if expansion of geminals is limited to two-dimensional subspaces. Consequently, the PNOF5 energy is bounded from below by the APSG value and by the exact ground state energy. Additionally, the PNOF5 inherits both the advantages of the ASPG functional such as variationality, qualitatively correct potential energy curves or (near) size-consistency as well as its most severe deficiency which is underestimation of dynamic (intergeminal) electron correlation.
  • Keywords
    Natural orbital functionals , Geminal theory , Density matrix functionals
  • Journal title
    Computational and Theoretical Chemistry
  • Serial Year
    2013
  • Journal title
    Computational and Theoretical Chemistry
  • Record number

    2286043