Automation of computational chemistry, while only an engineering feat, has the potential to accelerating computational research be removing all by the science. The work in this thesis mainly discusses fundamental understanding of complex chemical systems. What is not obvious are the numerous tasks necessary for this fundamental understanding. Under the...
We computed band gaps of amorphous oxides within the In-Ga-Zn triad. These included ZnO, Ga2O3, In2O3, Ga2ZnO4, Ga2Zn8O11, In2ZnO4, InGaZnO4, and InGaO3. Comparing the computed band gap to experimental measurements, the results were promising with a mean unsigned error of 0.28 eV and an unsigned standard deviation of 0.28 eV....