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 prohibitively expensive. To overcome this ...

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 ...

Many techniques in computational materials science require scientists to identify the right set of parameters that capture ...

Figuring out certain aspects of a material's electron structure can take a lot out of a computer—up to a million CPU hours, ...

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 ...