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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Detalhes bibliográficos

Principais autores:	Zhikun Wu, Honghui Shang, Yangjun Wu, Zhongcheng Zhang, Ying Liu, Yuyang Zhang, Yucheng Ouyang, Huimin Cui, Xiaobing Feng
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Frontiers Media S.A. 2023-05-01
Colecção:	Frontiers in Chemistry
Assuntos:	OpenCL DFPT GPU optimization heterogeneous
Acesso em linha:	https://www.frontiersin.org/articles/10.3389/fchem.2023.1156891/full
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