Accelerating spectral atomic and molecular collisions methods with graphics processing units

Autores
Colavecchia, Flavio Dario
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a computation method to accelerate the calculation of the Hamiltonian of a three-body time independent Schr{"o}dinger equation for collisions. The Hamiltonian is constructed with one dimensional (basis overlaps) and two dimensional (interparticle interaction) integrals that are mapped into a computational grid in a Graphics Processing Unit (GPU). We illustrate the method for the case of an electron impact single ionization of a two electron atom. This proposal makes use of a Generalized Sturmian Basis set for each electron, which are obtained numerically on a quadrature grid that is used to compute the integrals in the GPU. The optimal computation is more than twenty times faster in the {GPU} than the calculation in CPU. The method can be easily scaled to computers with several Graphics Processing Units or clusters.
Fil: Colavecchia, Flavio Dario. Comisión Nacional de Energí­a Atómica. Gerencia del Area Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Balseiro). División Colisiones Atómicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Gpu
Colisiones Atómicas
Programación Paralela
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/40969
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Accelerating spectral atomic and molecular collisions methods with graphics processing unitsColavecchia, Flavio DarioGpuColisiones AtómicasProgramación Paralelahttps://purl.org/becyt/ford/1.2https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present a computation method to accelerate the calculation of the Hamiltonian of a three-body time independent Schr{"o}dinger equation for collisions. The Hamiltonian is constructed with one dimensional (basis overlaps) and two dimensional (interparticle interaction) integrals that are mapped into a computational grid in a Graphics Processing Unit (GPU). We illustrate the method for the case of an electron impact single ionization of a two electron atom. This proposal makes use of a Generalized Sturmian Basis set for each electron, which are obtained numerically on a quadrature grid that is used to compute the integrals in the GPU. The optimal computation is more than twenty times faster in the {GPU} than the calculation in CPU. The method can be easily scaled to computers with several Graphics Processing Units or clusters.Fil: Colavecchia, Flavio Dario. Comisión Nacional de Energí­a Atómica. Gerencia del Area Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Balseiro). División Colisiones Atómicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier Science2014-07-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/40969Colavecchia, Flavio Dario; Accelerating spectral atomic and molecular collisions methods with graphics processing units; Elsevier Science; Computer Physics Communications; 185; 7; 3-7-2014; 1955-19640010-4655CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0010465514001064info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cpc.2014.03.026info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:54:17Zoai:ri.conicet.gov.ar:11336/40969instacron: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:34982025-09-03 09:54:17.989CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Accelerating spectral atomic and molecular collisions methods with graphics processing units
title Accelerating spectral atomic and molecular collisions methods with graphics processing units
spellingShingle Accelerating spectral atomic and molecular collisions methods with graphics processing units
Colavecchia, Flavio Dario
Gpu
Colisiones Atómicas
Programación Paralela
title_short Accelerating spectral atomic and molecular collisions methods with graphics processing units
title_full Accelerating spectral atomic and molecular collisions methods with graphics processing units
title_fullStr Accelerating spectral atomic and molecular collisions methods with graphics processing units
title_full_unstemmed Accelerating spectral atomic and molecular collisions methods with graphics processing units
title_sort Accelerating spectral atomic and molecular collisions methods with graphics processing units
dc.creator.none.fl_str_mv Colavecchia, Flavio Dario
author Colavecchia, Flavio Dario
author_facet Colavecchia, Flavio Dario
author_role author
dc.subject.none.fl_str_mv Gpu
Colisiones Atómicas
Programación Paralela
topic Gpu
Colisiones Atómicas
Programación Paralela
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.2
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present a computation method to accelerate the calculation of the Hamiltonian of a three-body time independent Schr{"o}dinger equation for collisions. The Hamiltonian is constructed with one dimensional (basis overlaps) and two dimensional (interparticle interaction) integrals that are mapped into a computational grid in a Graphics Processing Unit (GPU). We illustrate the method for the case of an electron impact single ionization of a two electron atom. This proposal makes use of a Generalized Sturmian Basis set for each electron, which are obtained numerically on a quadrature grid that is used to compute the integrals in the GPU. The optimal computation is more than twenty times faster in the {GPU} than the calculation in CPU. The method can be easily scaled to computers with several Graphics Processing Units or clusters.
Fil: Colavecchia, Flavio Dario. Comisión Nacional de Energí­a Atómica. Gerencia del Area Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Balseiro). División Colisiones Atómicas; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description We present a computation method to accelerate the calculation of the Hamiltonian of a three-body time independent Schr{"o}dinger equation for collisions. The Hamiltonian is constructed with one dimensional (basis overlaps) and two dimensional (interparticle interaction) integrals that are mapped into a computational grid in a Graphics Processing Unit (GPU). We illustrate the method for the case of an electron impact single ionization of a two electron atom. This proposal makes use of a Generalized Sturmian Basis set for each electron, which are obtained numerically on a quadrature grid that is used to compute the integrals in the GPU. The optimal computation is more than twenty times faster in the {GPU} than the calculation in CPU. The method can be easily scaled to computers with several Graphics Processing Units or clusters.
publishDate 2014
dc.date.none.fl_str_mv 2014-07-03
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/11336/40969
Colavecchia, Flavio Dario; Accelerating spectral atomic and molecular collisions methods with graphics processing units; Elsevier Science; Computer Physics Communications; 185; 7; 3-7-2014; 1955-1964
0010-4655
CONICET Digital
CONICET
url http://hdl.handle.net/11336/40969
identifier_str_mv Colavecchia, Flavio Dario; Accelerating spectral atomic and molecular collisions methods with graphics processing units; Elsevier Science; Computer Physics Communications; 185; 7; 3-7-2014; 1955-1964
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/S0010465514001064
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cpc.2014.03.026
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/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
_version_ 1842269277603758080
score 12.885934

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