Parallel Calculation of the Electron Correlation Energy

Calculation of electron correlation energy in molecules involves a very important computational effort, even in the simplest cases. Nowadays, using the new parallel libraries (PETSc and SLEPc) and MPI, we can resolve this calculation faster and with very big molecules. This result is a very importan...

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Detalles Bibliográficos
Autor: Ramos Peinado, Enrique|||0000-0002-5960-5501
Tipo de recurso: artículo
Fecha de publicación:2014
País:España
Institución:Universitat Politècnica de València (UPV)
Repositorio:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
Idioma:inglés
OAI Identifier:oai:riunet.upv.es:10251/61401
Acceso en línea:https://riunet.upv.es/handle/10251/61401
Access Level:acceso abierto
Palabra clave:Electron Correlation Energy
Chemical Molecular Properties Chemical Computation
Large-Scale
Eigenvalue Problem
SLEPc
PETSc
Message-Passing Parallelization
MPI
CIENCIAS DE LA COMPUTACION E INTELIGENCIA ARTIFICIAL
LENGUAJES Y SISTEMAS INFORMATICOS
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network_acronym_str ES
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repository_id_str
spelling Parallel Calculation of the Electron Correlation EnergyRamos Peinado, Enrique|||0000-0002-5960-5501Electron Correlation EnergyChemical Molecular Properties Chemical ComputationLarge-ScaleEigenvalue ProblemSLEPcPETScMessage-Passing ParallelizationMPICIENCIAS DE LA COMPUTACION E INTELIGENCIA ARTIFICIALLENGUAJES Y SISTEMAS INFORMATICOSCalculation of electron correlation energy in molecules involves a very important computational effort, even in the simplest cases. Nowadays, using the new parallel libraries (PETSc and SLEPc) and MPI, we can resolve this calculation faster and with very big molecules. This result is a very important advance in chemical computation.Open Access LibraryDepartamento de Sistemas Informáticos y ComputaciónEscuela Técnica Superior de Ingeniería InformáticaRepositorio Institucional de la Universitat Politècnica de València Riunet20142014-05-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://riunet.upv.es/handle/10251/61401reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Reconocimiento (by)http://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:riunet.upv.es:10251/614012026-06-13T07:49:27Z
dc.title.none.fl_str_mv Parallel Calculation of the Electron Correlation Energy
title Parallel Calculation of the Electron Correlation Energy
spellingShingle Parallel Calculation of the Electron Correlation Energy
Ramos Peinado, Enrique|||0000-0002-5960-5501
Electron Correlation Energy
Chemical Molecular Properties Chemical Computation
Large-Scale
Eigenvalue Problem
SLEPc
PETSc
Message-Passing Parallelization
MPI
CIENCIAS DE LA COMPUTACION E INTELIGENCIA ARTIFICIAL
LENGUAJES Y SISTEMAS INFORMATICOS
title_short Parallel Calculation of the Electron Correlation Energy
title_full Parallel Calculation of the Electron Correlation Energy
title_fullStr Parallel Calculation of the Electron Correlation Energy
title_full_unstemmed Parallel Calculation of the Electron Correlation Energy
title_sort Parallel Calculation of the Electron Correlation Energy
dc.creator.none.fl_str_mv Ramos Peinado, Enrique|||0000-0002-5960-5501
author Ramos Peinado, Enrique|||0000-0002-5960-5501
author_facet Ramos Peinado, Enrique|||0000-0002-5960-5501
author_role author
dc.contributor.none.fl_str_mv Departamento de Sistemas Informáticos y Computación
Escuela Técnica Superior de Ingeniería Informática
Repositorio Institucional de la Universitat Politècnica de València Riunet
dc.subject.none.fl_str_mv Electron Correlation Energy
Chemical Molecular Properties Chemical Computation
Large-Scale
Eigenvalue Problem
SLEPc
PETSc
Message-Passing Parallelization
MPI
CIENCIAS DE LA COMPUTACION E INTELIGENCIA ARTIFICIAL
LENGUAJES Y SISTEMAS INFORMATICOS
topic Electron Correlation Energy
Chemical Molecular Properties Chemical Computation
Large-Scale
Eigenvalue Problem
SLEPc
PETSc
Message-Passing Parallelization
MPI
CIENCIAS DE LA COMPUTACION E INTELIGENCIA ARTIFICIAL
LENGUAJES Y SISTEMAS INFORMATICOS
description Calculation of electron correlation energy in molecules involves a very important computational effort, even in the simplest cases. Nowadays, using the new parallel libraries (PETSc and SLEPc) and MPI, we can resolve this calculation faster and with very big molecules. This result is a very important advance in chemical computation.
publishDate 2014
dc.date.none.fl_str_mv 2014
2014-05-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://riunet.upv.es/handle/10251/61401
url https://riunet.upv.es/handle/10251/61401
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reconocimiento (by)
http://creativecommons.org/licenses/by/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reconocimiento (by)
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Open Access Library
publisher.none.fl_str_mv Open Access Library
dc.source.none.fl_str_mv reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname:Universitat Politècnica de València (UPV)
instname_str Universitat Politècnica de València (UPV)
reponame_str RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
collection RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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