Autor segons l'article: Straatsma TP; Broer R; Faraji S; Havenith RWA; Suarez LEA; Kathir RK; Wibowo M; De Graaf C
Departament: Química Física i Inorgànica
Autor/s de la URV: De Graaf, Cornelis
Paraules clau: Hole states Electronic couplings Charge-transfer Broken orbital-symmetry
Resum: © 2020 U.S. Government. GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.
Àrees temàtiques: Química Physics, atomic, molecular & chemical Physics and astronomy (miscellaneous) Physics and astronomy (all) Physical and theoretical chemistry Odontología Medicine (miscellaneous) Medicina ii Materiais Matemática / probabilidade e estatística Interdisciplinar General physics and astronomy Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências ambientais Ciência da computação Chemistry, physical Biotecnología Biodiversidade Astronomia / física
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 00219606
Adreça de correu electrònic de l'autor: coen.degraaf@urv.cat
Identificador de l'autor: 0000-0001-8114-6658
Data d'alta del registre: 2023-02-22
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://aip.scitation.org/doi/10.1063/1.5141358
Referència a l'article segons font original: Journal Of Chemical Physics. 152 (6): 064111-
Referència de l'ítem segons les normes APA: Straatsma TP; Broer R; Faraji S; Havenith RWA; Suarez LEA; Kathir RK; Wibowo M; De Graaf C (2020). GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems. Journal Of Chemical Physics, 152(6), 064111-. DOI: 10.1063/1.5141358
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.1063/1.5141358
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2020
Tipus de publicació: Journal Publications