68 citations · 203 across the 17 of their papers we have counts for
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cond-mat.mtrl-sci2018★ 50 cited
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
Honghui Shang, Nathaniel Raimbault, Patrick Rinke +3
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material p…
physics.comp-ph2018★ 6 cited
The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals
Honghui Shang, Jinlong Yang
When using atom-centered integration grids, the portion of the grid that belongs to a certain atom also moves when this atom is displaced. In the paper, we investigate the moving-g…