2 papers
cond-mat.mtrl-sci2025
Pseudopotentials, an overlooked source and remedy of DFT errors
Kuiyu Ye, Jiale Shen, Haitao Liu +2
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce…
cond-mat.mtrl-sci2024
A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides
Jiale Shen, Haitao Liu, Yuanchang Li
Gap opening remains elusive in copper chalcogenides (Cu, = S, Se and Te), not least because Hubbard + , hybrid functional and methods have also failed. In this…