| DOI | Resolve DOI: https://doi.org/10.1016/j.cam.2013.12.016 |
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| Author | Search for: Torres, Edmanuel1; Search for: Torres, Rafael |
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| Affiliation | - National Research Council of Canada. Security and Disruptive Technologies
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| Format | Text, Article |
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| Subject | basis sets; Chirp series; electron wavefunctions; Fractional Fourier series; Fractional Fourier transforms; Gauge transformation; infinite numbers; natural oscillation; atoms; Fourier series; electrons |
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| Abstract | The 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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| Publication date | 2013-12-18 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21270872 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 1cda9b9c-e004-46da-ac2f-98729808e8da |
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| Record created | 2014-02-17 |
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| Record modified | 2020-04-22 |
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