English

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

R2 v1 2026-07-22T19:07:59.425Z