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- W2078726032 abstract "A method for calculating all-electron wavefunctions within the pseudopotential framework is presented. The phase-shift technique is used to construct valence wavefunctions with the proper node structure in a core region, matching the self-consistent partial pseudo-charge density that has been yielded by pseudopotential calculation in a solid. Making use of the total pseudo-charge density and the electrostatic potential of the pseudopotential calculation, the atomic-like all-electron calculation is performed." @default.
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- W2078726032 date "1994-04-18" @default.
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- W2078726032 title "Modelling the valence electronic structure of the core region of an atom in a solid within a local-density approximation pseudopotential framework: reintroduction of the full nodal form" @default.
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- W2078726032 doi "https://doi.org/10.1088/0953-8984/6/16/007" @default.
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