96 citations · 110 across the 5 of their papers we have counts for
3 papers · 1 filter
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…
Accurate prediction of the properties of materials using the CAM-B3LYP Density Functional
Musen Li, Jeffrey R. Reimers, Michael J. Ford +2
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar…
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…