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…