Filtering a distribution simultaneously in real and Fourier space
Computational Physics
2009-11-11 v1 Soft Condensed Matter
Atomic Physics
Abstract
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.
Keywords
Cite
@article{arxiv.physics/0512211,
title = {Filtering a distribution simultaneously in real and Fourier space},
author = {Eduardo Anglada and Jose M. Soler},
journal= {arXiv preprint arXiv:physics/0512211},
year = {2009}
}
Comments
6 pages, 6 figures