Filtering a distribution simultaneously in real and Fourier space

被引:11
作者
Anglada, E [1 ]
Soler, JM [1 ]
机构
[1] Univ Autonoma Madrid, Dept Fis Mat Condensada C3, E-28049 Madrid, Spain
来源
PHYSICAL REVIEW B | 2006年 / 73卷 / 11期
关键词
D O I
10.1103/PhysRevB.73.115122
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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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页数:5
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