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arxiv: physics/0512211 · v1 · submitted 2005-12-22 · ⚛️ physics.comp-ph · cond-mat.soft· physics.atom-ph

Filtering a distribution simultaneously in real and Fourier space

classification ⚛️ physics.comp-ph cond-mat.softphysics.atom-ph
keywords confineddistributionfouriermethodradiusrealsimultaneouslyspace
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We present a method to filter a distribution so that it is confined within a sphere of given radius r_c and, simultaneously, whose Fourier transform is optimally confined within a sphere of radius k_c. Our procedure may have several applications in the field of electronic structure methods, like the generation of optimized pseudopotentials and localized pseudocore charge distributions. As an example, we describe a particular application within the SIESTA method for density functional calculations, in removing the spurious rippling of the energy surface generated by the integrations in a real space grid.

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