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: 2024-09-07
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: https://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