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• W43109728 abstract "Exact (Hartree-Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density-functional theory. So far, however, computational cost has limited the use of exact exchange in plane-wave calculations for extended systems. We show that this difficulty can be overcome by performing a unitary transformation from Bloch to maximally localized Wannier functions in combination with an efficient technique to compute real-space Coulomb integrals. The resulting scheme scales linearly with system size. We validate the scheme with representative applications." @default.
• W43109728 created "2016-06-24" @default.
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• W43109728 date "2009-02-05" @default.
• W43109728 modified "2023-10-16" @default.
• W43109728 title "Order-<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>N</mml:mi></mml:math>implementation of exact exchange in extended insulating systems" @default.
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• W43109728 doi "https://doi.org/10.1103/physrevb.79.085102" @default.
• W43109728 hasPublicationYear "2009" @default.
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