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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Detalles Bibliográficos
Autores principales: Williams-Young, David B., de Jong, Wibe A., van Dam, Hubertus J. J., Yang, Chao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7758429/
https://www.ncbi.nlm.nih.gov/pubmed/33363105
http://dx.doi.org/10.3389/fchem.2020.581058

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7758429/
https://www.ncbi.nlm.nih.gov/pubmed/33363105
http://dx.doi.org/10.3389/fchem.2020.581058

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