Optimal Fourier filtering of a function that is strictly confined within a sphere

preprint2008arXivOpen access

Abstract

We present an alternative method to filter a distribution, that is strictly confined within a sphere of given radius rcr_c, so that its Fourier transform is optimally confined within another sphere of radius kck_c. In electronic structure methods, it can be used to generate optimized pseudopotentials, pseudocore charge distributions, and pseudo atomic orbital basis sets.

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