Chirp-wave expansion of the electron wavefunctions in atoms

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DOIResolve DOI: http://doi.org/10.1016/j.cam.2013.12.016
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TypeArticle
Journal titleJournal of Computational and Applied Mathematics
ISSN0377-0427
Volume263
Pages218224; # of pages: 7
SubjectBasis sets; Chirp series; Electron wavefunctions; Fractional Fourier series; Fractional Fourier transforms; Gauge transformation; Infinite numbers; Natural oscillation; Atoms; Fourier series; Electrons
AbstractThe description of the electron wavefunctions in atoms is generalized to the fractional Fourier series. This method introduces a continuous and infinite number of chirp basis sets with linear variation of the frequency to expand the wavefunctions, in which plane-waves are a special case. The chirp characteristics of each basis set can be adjusted through a single parameter. Thus, the basis set cutoff can be optimized variationally. The approach is tested with the expansion of the electron wavefunctions in atoms, and it is shown that chirp basis sets substantially improve the convergence in the description of the electron density. We have found that the natural oscillations of the electron core states are efficiently described in chirp-waves.
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LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); Security and Disruptive Technologies
Peer reviewedYes
NPARC number21270872
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Record identifier1cda9b9c-e004-46da-ac2f-98729808e8da
Record created2014-02-17
Record modified2016-05-09
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