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

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...

Full description

Bibliographic Details
Main Authors: Zhikun Wu, Honghui Shang, Yangjun Wu, Zhongcheng Zhang, Ying Liu, Yuyang Zhang, Yucheng Ouyang, Huimin Cui, Xiaobing Feng
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-05-01
Series:Frontiers in Chemistry
Subjects:
OpenCL
DFPT
GPU
optimization
heterogeneous
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2023.1156891/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2023.1156891/full

Similar Items