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physics.comp-ph2020★ 5 cited
The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
Xinming Qin, Honghui Shang, Lei Xu +4
Hybrid density-functional calculation is one of the most commonly adopted electronic structure theory used in computational chemistry and materials science because of its balance b…
physics.comp-ph2020★ 21 cited
The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
Honghui Shang, Lei Xu, Baodong Wu +3
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 electr…
physics.comp-ph2020
Efficient Parallel Linear Scaling Method to get the Response Density Matrix in All-Electron Real-Space Density-Functional Perturbation Theory
Honghui Shang, Wanzhen Liang, Yunquan Zhang +1
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field…