2 papers
cond-mat.mtrl-sci2026
Minimizing propagated density errors of atomic core-electron for simultaneously accurate bandgaps and lattice constants in closed-shell Copper semiconductors
Kuiyu Ye, Haitao Liu, Yuanchang Li +1
Density functional theory struggles to accurately determine electron density of atoms, whose error is inevitably encoded into the pseudopotential and propagated into solid-state ca…
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…