267 citations · 848 across the 20 of their papers we have counts for
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Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations
Gaigong Zhang, Lin Lin, Wei Hu +2
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adapt…
DGDFT: A Massively Parallel Method for Large Scale Density Functional Theory Calculations
Wei Hu, Lin Lin, Chao Yang
We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for ef…
First-principles study of two-dimensional van der Waals heterojunctions
Wei Hu, Jinlong Yang
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphiti…
Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory
Wei Hu, Lin Lin, Chao Yang
With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional…