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

作者: Chris-Kriton Skylaris , Arash A. Mostofi , Peter D. Haynes , Chris J. Pickard , Mike C. Payne

DOI: 10.1016/S0010-4655(01)00248-X

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

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