Articles producció científica> Química Física i Inorgànica

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

  • Identification data

    Identifier: imarina:9264772
  • Authors:

    Straatsma TP
    Broer R
    Sánchez-Mansilla A
    Sousa C
    de Graaf C
  • Others:

    Author, as appears in the article.: Straatsma TP; Broer R; Sánchez-Mansilla A; Sousa C; de Graaf C
    Department: Química Física i Inorgànica
    URV's Author/s: De Graaf, Cornelis / Sánchez Mansilla, Aitor María
    Keywords: Broken orbital-symmetry light hole states energies consistent-field method
    Abstract: 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.
    Thematic Areas: 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
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: coen.degraaf@urv.cat aitor.sanchezm@estudiants.urv.cat
    Author identifier: 0000-0001-8114-6658
    Record's date: 2024-04-06
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.jctc.2c00266
    Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Journal Of Chemical Theory And Computation. 18 (6): 3549-3565
    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
    Article's DOI: 10.1021/acs.jctc.2c00266
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2022
    Publication Type: Journal Publications
  • Keywords:

    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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