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20182023
most citedAccurate prediction of the properties of materials using the CAM-B3LYP Density Functional

96 citations · 243 across the 6 of their papers we have counts for

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cond-mat.mtrl-sci2023

Reliable density functional and G_0 W_0 approaches to the calculation of bandgaps in 2D materials

Musen Li, Michael J. Ford, Rika Kobayashi +2

Optimizing density-functional theory (DFT) and G0W0 calculations present coupled problems as orbitals from DFT are needed as G0W0 starting points. Applied to 341 two-dimensional (2…