96 citations · 243 across the 6 of their papers we have counts for
6 papers
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…
Possible nanophotonics applications of the defect in hexagonal boron nitride
A. Sajid, Jeffrey R. Reimers, Rika Kobayashi +1
The defect in hexagonal boron nitride (h-BN), comprising a nitrogen vacancy adjacent to a nitrogen-for-boron substitution, is modelled in regard to its possible usefulnes…
Convergence of defect energetics calculations
Jeffrey R. Reimers, A. Sajid, Rika Kobayashi +1
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. T…
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…
Understanding and calibrating Density-Functional-Theory calculations describing the energy and spectroscopy of defect sites in hexagonal boron nitride
Jeffrey R. Reimers, Ali Sajid, Rika Kobayashi +1
Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and com…