68 citations · 203 across the 17 of their papers we have counts for
5 papers · 1 filter
Electron-phonon coupling in d-electron solids: A temperature dependent study of rutile TiO2 by first-principles theory and two-photon photoemission
Honghui Shang, Adam Argondizzo, Shijing Tan +5
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To u…
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…
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…
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…
The influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical spectra of hexagonal boron nitride
Tong Shen, Xiao-Wei Zhang, Honghui Shang +5
We report band diagram and optical absorption spectra of hexagonal boron nitride (-BN), focusing on unravelling how the completeness of basis set for calculat…