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- W2003803022 abstract "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." @default.
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- W2003803022 date "1991-02-15" @default.
- W2003803022 modified "2023-10-16" @default.
- W2003803022 title "Spin-polarized density functional calculations based on local scaling transformations" @default.
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- W2003803022 doi "https://doi.org/10.1063/1.459812" @default.
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