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On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

The predominance of Kohn–Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software implementations which are capable of leveraging the latest adva...

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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Williams-Young, David B., de Jong, Wibe A., van Dam, Hubertus J. J., Yang, Chao
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7758429/
https://ncbi.nlm.nih.gov/pubmed/33363105
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2020.581058
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