The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package

DOI10.1016/j.cpc.2020.107204arXiv2009.03555OpenAlexW3005116314MaRDI QIDQ6040761

Jinlong Yang, Lei Xu, Honghui Shang, Baodong Wu, Xinming Qin, Yunquan Zhang

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

zbMATH Keywords

MPIdensity-functional theorylinear scalinghybrid functionalsHartree-Focknumeric atomic orbitals

Mathematics Subject Classification ID

Numerical analysis (65-XX) Computer science (68-XX)

Cites Work

• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• A scalable and accurate algorithm for the computation of Hartree-Fock exchange
• Ab initio molecular simulations with numeric atom-centered orbitals
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• Correlation Energy of an Electron Gas at High Density

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