New approach for approximating the continuum wave function by Gaussian basis set
- Autores
- Fiori, Marcelo Raúl; Miraglia, Jorge Esteban
- Año de publicación
- 2012
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- A new approach for approximating the continuum wave functions for hydrogenic atoms with Gaussians basis sets is developed and tested. In this the plane wave is left unchanged and the distorting factor, represented by the Confluent Hypergeometric function, is expanded as a sum of Spherical Harmonics multiplied by a series of Gaussians. In this way the number of spherical waves and Gaussians will be significantly reduced and the plane wave will be responsible for the momentum conservation. As compared with previous methods that expand the full continuum, including the plane wave, our strategy does not require a great quantity of partial waves for convergence. Dense oscillations which are characteristic of the plane wave, are avoided. To test the performance of this approximation to describe a free-bound atomic form factor, the ionization cross section of hydrogen by impact of protons in first Born approximation is calculated. Compared with the exact results, a good agreement with just 4 spherical waves and ten Gaussians each is obtained. The method looks very interesting, especially to speed up atomic and molecular collision calculations involving the continuum
Fil: Fiori, Marcelo Raúl. Universidad Nacional de Salta; Argentina
Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina - Materia
-
Wave Functions
Coulomb Functions
Minimization
Ionization - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/19534
Ver los metadatos del registro completo
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New approach for approximating the continuum wave function by Gaussian basis setFiori, Marcelo RaúlMiraglia, Jorge EstebanWave FunctionsCoulomb FunctionsMinimizationIonizationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A new approach for approximating the continuum wave functions for hydrogenic atoms with Gaussians basis sets is developed and tested. In this the plane wave is left unchanged and the distorting factor, represented by the Confluent Hypergeometric function, is expanded as a sum of Spherical Harmonics multiplied by a series of Gaussians. In this way the number of spherical waves and Gaussians will be significantly reduced and the plane wave will be responsible for the momentum conservation. As compared with previous methods that expand the full continuum, including the plane wave, our strategy does not require a great quantity of partial waves for convergence. Dense oscillations which are characteristic of the plane wave, are avoided. To test the performance of this approximation to describe a free-bound atomic form factor, the ionization cross section of hydrogen by impact of protons in first Born approximation is calculated. Compared with the exact results, a good agreement with just 4 spherical waves and ten Gaussians each is obtained. The method looks very interesting, especially to speed up atomic and molecular collision calculations involving the continuumFil: Fiori, Marcelo Raúl. Universidad Nacional de Salta; ArgentinaFil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; ArgentinaElsevier Science2012-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/19534Fiori, Marcelo Raúl; Miraglia, Jorge Esteban; New approach for approximating the continuum wave function by Gaussian basis set; Elsevier Science; Computer Physics Communications; 183; 12; 12-2012; 2528-25340010-4655CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0010465512002299info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cpc.2012.07.001info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:01:30Zoai:ri.conicet.gov.ar:11336/19534instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:01:31.257CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
New approach for approximating the continuum wave function by Gaussian basis set |
title |
New approach for approximating the continuum wave function by Gaussian basis set |
spellingShingle |
New approach for approximating the continuum wave function by Gaussian basis set Fiori, Marcelo Raúl Wave Functions Coulomb Functions Minimization Ionization |
title_short |
New approach for approximating the continuum wave function by Gaussian basis set |
title_full |
New approach for approximating the continuum wave function by Gaussian basis set |
title_fullStr |
New approach for approximating the continuum wave function by Gaussian basis set |
title_full_unstemmed |
New approach for approximating the continuum wave function by Gaussian basis set |
title_sort |
New approach for approximating the continuum wave function by Gaussian basis set |
dc.creator.none.fl_str_mv |
Fiori, Marcelo Raúl Miraglia, Jorge Esteban |
author |
Fiori, Marcelo Raúl |
author_facet |
Fiori, Marcelo Raúl Miraglia, Jorge Esteban |
author_role |
author |
author2 |
Miraglia, Jorge Esteban |
author2_role |
author |
dc.subject.none.fl_str_mv |
Wave Functions Coulomb Functions Minimization Ionization |
topic |
Wave Functions Coulomb Functions Minimization Ionization |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
A new approach for approximating the continuum wave functions for hydrogenic atoms with Gaussians basis sets is developed and tested. In this the plane wave is left unchanged and the distorting factor, represented by the Confluent Hypergeometric function, is expanded as a sum of Spherical Harmonics multiplied by a series of Gaussians. In this way the number of spherical waves and Gaussians will be significantly reduced and the plane wave will be responsible for the momentum conservation. As compared with previous methods that expand the full continuum, including the plane wave, our strategy does not require a great quantity of partial waves for convergence. Dense oscillations which are characteristic of the plane wave, are avoided. To test the performance of this approximation to describe a free-bound atomic form factor, the ionization cross section of hydrogen by impact of protons in first Born approximation is calculated. Compared with the exact results, a good agreement with just 4 spherical waves and ten Gaussians each is obtained. The method looks very interesting, especially to speed up atomic and molecular collision calculations involving the continuum Fil: Fiori, Marcelo Raúl. Universidad Nacional de Salta; Argentina Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina |
description |
A new approach for approximating the continuum wave functions for hydrogenic atoms with Gaussians basis sets is developed and tested. In this the plane wave is left unchanged and the distorting factor, represented by the Confluent Hypergeometric function, is expanded as a sum of Spherical Harmonics multiplied by a series of Gaussians. In this way the number of spherical waves and Gaussians will be significantly reduced and the plane wave will be responsible for the momentum conservation. As compared with previous methods that expand the full continuum, including the plane wave, our strategy does not require a great quantity of partial waves for convergence. Dense oscillations which are characteristic of the plane wave, are avoided. To test the performance of this approximation to describe a free-bound atomic form factor, the ionization cross section of hydrogen by impact of protons in first Born approximation is calculated. Compared with the exact results, a good agreement with just 4 spherical waves and ten Gaussians each is obtained. The method looks very interesting, especially to speed up atomic and molecular collision calculations involving the continuum |
publishDate |
2012 |
dc.date.none.fl_str_mv |
2012-12 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
http://hdl.handle.net/11336/19534 Fiori, Marcelo Raúl; Miraglia, Jorge Esteban; New approach for approximating the continuum wave function by Gaussian basis set; Elsevier Science; Computer Physics Communications; 183; 12; 12-2012; 2528-2534 0010-4655 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/19534 |
identifier_str_mv |
Fiori, Marcelo Raúl; Miraglia, Jorge Esteban; New approach for approximating the continuum wave function by Gaussian basis set; Elsevier Science; Computer Physics Communications; 183; 12; 12-2012; 2528-2534 0010-4655 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0010465512002299 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cpc.2012.07.001 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier Science |
publisher.none.fl_str_mv |
Elsevier Science |
dc.source.none.fl_str_mv |
reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
reponame_str |
CONICET Digital (CONICET) |
collection |
CONICET Digital (CONICET) |
instname_str |
Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.name.fl_str_mv |
CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
repository.mail.fl_str_mv |
dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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1844613809942036480 |
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13.070432 |