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

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,...

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Vydáno v:Computer physics communications Ročník 254; s. 107204
Hlavní autoři: Shang, Honghui, Xu, Lei, Wu, Baodong, Qin, Xinming, Zhang, Yunquan, Yang, Jinlong
Médium: Journal Article
Jazyk:angličtina
Vydáno: Elsevier B.V 01.09.2020
Témata:
Density-functional theory
Hartree–Fock
Hybrid functionals
Linear scaling
MPI
Numeric atomic orbitals
Numeric atomic orbitals
Hybrid functionals
Density-functional theory
Linear scaling
Hartree–Fock
MPI
ISSN:0010-4655, 1879-2944
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Shrnutí: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.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2020.107204