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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2910-2914 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The recently proposed method for practical density functional calculations is extended to the spin-decomposed electron densities. From given α- and β-spin electron densities ρα(r) and ρβ(r), local scaling transformations are used to generate their possible parent wave function Ψρ({xi}), where xi=(ri,σi) is the combined position-spin coordinate of electron i. The energy E[ρα,ρβ] associated with the given spin-decomposed densities is then defined as the Hamiltonian expectation value over the generated wave function Ψρ({xi}), and the densities ρα and ρβ are determined so as to minimize the energy functional E[ρα,ρβ]. An illustrative application is given for the ground-state Li atom within the unrestricted Hartree–Fock framework.
    Type of Medium: Electronic Resource
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