2 papers
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…
cond-mat.mtrl-sci2020
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
Musen Li, Rika Kobayashi, Roger D. Amos +2
Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states invo…