GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions
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Publication:6040775
DOI10.1016/j.cpc.2020.107314arXiv1912.06636MaRDI QIDQ6040775
Volker Blum, Bjorn O. Lange, William P. Huhn, Victor Wen-zhe Yu, Mina Yoon
Publication date: 22 May 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1912.06636
domain decomposition; density functional theory; high performance computing; electronic structure; GPU acceleration; localized basis sets