2 papers
cond-mat.mtrl-sci2025
Reproducibility of high-throughput density-functional-theory calculations
Chenxi Lu, Musen Li, Jeffrey R. Reimers
While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific applications require ma…
cond-mat.mtrl-sci2025
Reliable Density Functional Theory Predictions of Bandgaps for Materials
Chenxi Lu, Musen Li, Michael J. Ford +3
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to descr…