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• W2023277675 abstract "We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ``electric field'' which is absent from the usual local approximations, and the Kohn-Sham electronic system becomes metallic. With periodic boundary conditions, such a field is forbidden, and the polarization deduced from Kohn-Sham wave functions is incorrect even if the exact functional is used." @default.
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• W2023277675 date "1997-01-13" @default.
• W2023277675 modified "2023-10-11" @default.
• W2023277675 title "Density-Functional Theory of Polar Insulators" @default.
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• W2023277675 doi "https://doi.org/10.1103/physrevlett.78.294" @default.
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