Filtering a distribution simultaneously in real and Fourier space

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.

6 pages, 6 figures

References in corpus (7)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
• Selfconsistent order-N density-functional calculations for very large systems
• Real-Space Mesh Techniques in Density Functional Theory
• Network equilibration and first-principles liquid water
• First-principles density-functional calculations using localized spherical-wave basis sets

Cited by in corpus (2)

• Deep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning
• Optimal Fourier filtering of a function that is strictly confined within a sphere