Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory

A. Putaja, F. G. Eich, T. Baldsiefen, E. Räsänen

    Tutkimustuotos: ArtikkeliScientificvertaisarvioitu

    2 Sitaatiot (Scopus)

    Abstrakti

    Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced-density-matrix-functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form f(n,n′)=(nn′)α for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power α to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition n(k)

    AlkuperäiskieliEnglanti
    Artikkeli032503
    JulkaisuPhysical Review A
    Vuosikerta93
    Numero3
    DOI - pysyväislinkit
    TilaJulkaistu - 10 maalisk. 2016
    OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

    Julkaisufoorumi-taso

    • Jufo-taso 2

    !!ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Sormenjälki

    Sukella tutkimusaiheisiin 'Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory'. Ne muodostavat yhdessä ainutlaatuisen sormenjäljen.

    Siteeraa tätä