INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

For this study, we needed to calculate the band gaps of MOFs for which hybrid DFT would be a suitable theory. However ... with accuracies competitive with density fitting methods.

Students will construct structure-property models of atomic assemblies, molecules, and solids using first-principles electronic structure (such as density-functional theory), deterministic ...