dorsal/arxiv
View SchemaFiltering a distribution simultaneously in real and Fourier space
| Authors | Eduardo Anglada, Jose M. Soler |
|---|---|
| Categories | |
| ArXiv ID | physics/0512211 |
| URL | https://arxiv.org/abs/physics/0512211 |
| DOI | 10.1103/PhysRevB.73.115122 |
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.
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"abstract": "We present a method to filter a distribution so that it is confined within a\nsphere of given radius r_c and, simultaneously, whose Fourier transform is\noptimally confined within a sphere of radius k_c. Our procedure may have\nseveral applications in the field of electronic structure methods, like the\ngeneration of optimized pseudopotentials and localized pseudocore charge\ndistributions. As an example, we describe a particular application within the\nSIESTA method for density functional calculations, in removing the spurious\nrippling of the energy surface generated by the integrations in a real space\ngrid.",
"arxiv_id": "physics/0512211",
"authors": [
"Eduardo Anglada",
"Jose M. Soler"
],
"categories": [
"physics.comp-ph",
"cond-mat.soft",
"physics.atom-ph"
],
"doi": "10.1103/PhysRevB.73.115122",
"title": "Filtering a distribution simultaneously in real and Fourier space",
"url": "https://arxiv.org/abs/physics/0512211"
},
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