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

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

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 ...

Here, the authors proposed a new hybrid multi configuration density functional theory method that is shown to give satisfactory results for general purpose.