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most citedWannier90: A Tool for Obtaining Maximally-Localised Wannier Functions

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Showing 2001 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2001★ 43 cited

Accurate kinetic energy evaluation in electronic structure calculations with localised functions on real space grids

Chris-Kriton Skylaris, Arash A. Mostofi, Peter D. Haynes +2

We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restrict…