| DOI | Trouver le DOI : https://doi.org/10.1016/j.cam.2013.12.016 |
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| Auteur | Rechercher : Torres, Edmanuel1; Rechercher : Torres, Rafael |
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| Affiliation | - Conseil national de recherches du Canada. Technologies de sécurité et de rupture
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| Format | Texte, Article |
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| Sujet | 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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| Résumé | 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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| Date de publication | 2013-12-18 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 21270872 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 1cda9b9c-e004-46da-ac2f-98729808e8da |
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| Enregistrement créé | 2014-02-17 |
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| Enregistrement modifié | 2020-04-22 |
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