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Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

[Image: see text] In this paper, we report reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for parallel execution on many compute nodes with optional GPU coprocessing, ac...

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Detalles Bibliográficos
Autores principales:	Pototschnig, Johann V., Papadopoulos, Anastasios, Lyakh, Dmitry I., Repisky, Michal, Halbert, Loïc, Severo Pereira Gomes, André, Jensen, Hans Jørgen Aa, Visscher, Lucas
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444343/ https://www.ncbi.nlm.nih.gov/pubmed/34370471 http://dx.doi.org/10.1021/acs.jctc.1c00260

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