The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
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Publication:6040761
DOI10.1016/J.CPC.2020.107204arXiv2009.03555OpenAlexW3005116314MaRDI 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)
Abstract: This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals~(ERIs) calculation is perfectly load-balanced with 2-level master-worker dynamic parallel scheme, the density matrix and the HFX matrix are both stored in the sparse format, the network communication time is minimized via only communicating the index of the batched ERIs and the final sparse matrix form of the HFX matrix. The performance of this dynamic scalable distributed algorithm has been demonstrated by several examples of large scale hybrid density-functional calculations on Tianhe-2 supercomputers, including both molecular and solid states systems with multiple dimensions, and illustrates good scalability.
Full work available at URL: https://arxiv.org/abs/2009.03555
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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