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.

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of ...

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 ...

Identifying alloy properties can be expensive and time-consuming. Experiments involving alloys often require a number of ...

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

Researchers swap nitrogen and boron into DNA to create analogues that are geometrically and electrostatically equivalent to ...

Conventional electronics based on silicon are approaching their limits in terms of performance and scalability. In recent ...

A breakthrough in decoding the growth process of Hexagonal Boron Nitride (hBN), a 2D material, and its nanostructures on ...