GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions

• Published in: Computer physics communications Vol. 254; no. C; p. 107314
• Main Authors: Huhn, William P., Lange, Björn, Yu, Victor Wen-zhe, Yoon, Mina, Blum, Volker
• Format: Journal Article
• Language: English
• Published: United States Elsevier B.V 01.09.2020; Elsevier
• Subjects: Density functional theory; Domain decomposition; Electronic structure; ENGINEERING; GPU acceleration; High performance computing; Localized basis sets; Density functional theory; Localized basis sets; Electronic structure; High performance computing; Domain decomposition; GPU acceleration

We present an implementation of all-electron density-functional theory for massively parallel GPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain decomposition of the problem on non-uniform grids, which enables comp...