OpenCL-accelerated first-principles calculations of all-electron quantum perturbations on HPC resources

We have proposed, for the first time, an OpenCL implementation for the all-electron density-functional perturbation theory (DFPT) calculations in FHI-aims, which can effectively compute all its time-consuming simulation stages, i.e., the real-space integration of the response density, the Poisson so...

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Detalles Bibliográficos
Autores principales: Wu, Zhikun, Shang, Honghui, Wu, Yangjun, Zhang, Zhongcheng, Liu, Ying, Zhang, Yuyang, Ouyang, Yucheng, Cui, Huimin, Feng, Xiaobing
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/PMC10250621/
https://www.ncbi.nlm.nih.gov/pubmed/37304683
http://dx.doi.org/10.3389/fchem.2023.1156891

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