Optimal Fourier filtering of a function that is strictly confined within a sphere

DOI10.1016/J.CPC.2009.01.017MaRDI QIDQ603263zbMATH OpenOpenAlexFDO

Authors José M. Soler, Eduardo Anglada

Publication date 6 November 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0807.5030

zbMATH Keywords

confinementpseudopotentialegg box effectFourier filterpseudo atomic orbital

Mathematics Subject Classification ID

Application of orthogonal and other special functions (94A11)

Abstract: We present an alternative method to filter a distribution, that is strictly confined within a sphere of given radius $r_c$, so that its Fourier transform is optimally confined within another sphere of radius $k_c$. In electronic structure methods, it can be used to generate optimized pseudopotentials, pseudocore charge distributions, and pseudo atomic orbital basis sets.

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(2)

• Further study on the high-order double-Fourier-series spectral filtering on a sphere.
• High-order harmonic spectral filter with the double Fourier series on a sphere

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