Articles producció científica> Química Física i Inorgànica

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

  • Datos identificativos

    Identificador: imarina:9264772
    Autores:
    Straatsma TPBroer RSánchez-Mansilla ASousa Cde Graaf C
    Resumen:
    GronOR is a program package for nonorthogonal configuration 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.
  • Otros:

    Autor según el artículo: Straatsma TP; Broer R; Sánchez-Mansilla A; Sousa C; de Graaf C
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: De Graaf, Cornelis / Sánchez Mansilla, Aitor María
    Palabras clave: Broken orbital-symmetry light hole states energies consistent-field method
    Resumen: GronOR is a program package for nonorthogonal configuration 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.
    Áreas temáticas: Química Physics, atomic, molecular & chemical Physical and theoretical chemistry Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Farmacia Engenharias iii Computer science applications Ciências biológicas ii Ciências biológicas i Ciência da computação Chemistry, physical Chemistry, multidisciplinary Biotecnología Astronomia / física
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Direcció de correo del autor: coen.degraaf@urv.cat aitor.sanchezm@estudiants.urv.cat
    Identificador del autor: 0000-0001-8114-6658
    Fecha de alta del registro: 2024-09-07
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.jctc.2c00266
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Journal Of Chemical Theory And Computation. 18 (6): 3549-3565
    Referencia de l'ítem segons les normes APA: Straatsma TP; Broer R; Sánchez-Mansilla A; Sousa C; de Graaf C (2022). GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions. Journal Of Chemical Theory And Computation, 18(6), 3549-3565. DOI: 10.1021/acs.jctc.2c00266
    DOI del artículo: 10.1021/acs.jctc.2c00266
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2022
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemistry, Multidisciplinary,Chemistry, Physical,Computer Science Applications,Physical and Theoretical Chemistry,Physics, Atomic, Molecular & Chemical
    Broken orbital-symmetry
    light
    hole states
    energies
    consistent-field method
    Química
    Physics, atomic, molecular & chemical
    Physical and theoretical chemistry
    Medicina i
    Materiais
    Matemática / probabilidade e estatística
    Interdisciplinar
    Farmacia
    Engenharias iii
    Computer science applications
    Ciências biológicas ii
    Ciências biológicas i
    Ciência da computação
    Chemistry, physical
    Chemistry, multidisciplinary
    Biotecnología
    Astronomia / física
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