Coupled cluster theory on modern heterogeneous supercomputers

This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory—a linear-scaling, massively parallel framework—as a viable solut...

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Detalles Bibliográficos
Autores principales: Corzo, Hector H., Hillers-Bendtsen, Andreas Erbs, Barnes, Ashleigh, Zamani, Abdulrahman Y., Pawłowski, Filip, Olsen, Jeppe, Jørgensen, Poul, Mikkelsen, Kurt V., Bykov, Dmytro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10303140/
https://www.ncbi.nlm.nih.gov/pubmed/37388945
http://dx.doi.org/10.3389/fchem.2023.1154526

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