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