The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
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Publication:6040761
DOI10.1016/j.cpc.2020.107204arXiv2009.03555MaRDI QIDQ6040761
Baodong Wu, Yunquan Zhang, Jinlong Yang, Honghui Shang, Lei Xu, Xinming Qin
Publication date: 22 May 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2009.03555
MPI; density-functional theory; linear scaling; hybrid functionals; Hartree-Fock; numeric atomic orbitals