papers
Publications (2)
cond-mat.mtrl-sci2022
Shell DFT-1/2 method towards engineering accuracy for semiconductors: GGA versus LDA
Hanli Cui, Shengxin Yang, Jun-Hui Yuan +5
The Kohn-Sham gaps of density functional theory (DFT) obtained in terms of local density approximation (LDA) or generalized gradient approximation (GGA) cannot be directly linked t…
cond-mat.mtrl-sci2022
On the self-consistency of DFT-1/2
Hanli Cui, Shengxin Yang, Kan-Hao Xue +2
DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was sugg…