GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions

GronOR is a program package for nonorthogonalconfiguration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in...

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Detalles Bibliográficos
Autores: Straatsma, T. P., Broer, Ria, Sanchez-Mansilla, Aitor, Sousa Romero, Carmen, de Graaf, Coen
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2022
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/225207
Acceso en línea:https://hdl.handle.net/2445/225207
Access Level:acceso abierto
Palabra clave:Funcions d'ona
Compostos aromàtics
Ordinadors
Wave functions
Aromatic compounds
Computers
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spelling GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave FunctionsStraatsma, T. P.Broer, RiaSanchez-Mansilla, AitorSousa Romero, Carmende Graaf, CoenFuncions d'onaCompostos aromàticsOrdinadorsWave functionsAromatic compoundsComputersGronOR is a program package for nonorthogonalconfiguration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community.American Chemical Society2022info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/225207Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.2c00266Journal of Chemical Theory and Computation, 2022, vol. 18, p. 3549-3565https://doi.org/10.1021/acs.jctc.2c00266(c) American Chemical Society, 2022info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/2252072026-05-27T06:46:51Z
dc.title.none.fl_str_mv GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
title GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
spellingShingle GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
Straatsma, T. P.
Funcions d'ona
Compostos aromàtics
Ordinadors
Wave functions
Aromatic compounds
Computers
title_short GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
title_full GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
title_fullStr GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
title_full_unstemmed GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
title_sort GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
dc.creator.none.fl_str_mv Straatsma, T. P.
Broer, Ria
Sanchez-Mansilla, Aitor
Sousa Romero, Carmen
de Graaf, Coen
author Straatsma, T. P.
author_facet Straatsma, T. P.
Broer, Ria
Sanchez-Mansilla, Aitor
Sousa Romero, Carmen
de Graaf, Coen
author_role author
author2 Broer, Ria
Sanchez-Mansilla, Aitor
Sousa Romero, Carmen
de Graaf, Coen
author2_role author
author
author
author
dc.subject.none.fl_str_mv Funcions d'ona
Compostos aromàtics
Ordinadors
Wave functions
Aromatic compounds
Computers
topic Funcions d'ona
Compostos aromàtics
Ordinadors
Wave functions
Aromatic compounds
Computers
description GronOR is a program package for nonorthogonalconfiguration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community.
publishDate 2022
dc.date.none.fl_str_mv 2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/225207
url https://hdl.handle.net/2445/225207
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.2c00266
Journal of Chemical Theory and Computation, 2022, vol. 18, p. 3549-3565
https://doi.org/10.1021/acs.jctc.2c00266
dc.rights.none.fl_str_mv (c) American Chemical Society, 2022
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society, 2022
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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