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 ...

Researchers from Tokyo Metropolitan University have developed a new dye that can strongly absorb second near-IR radiation and ...

Density Functional Theory (DFT) is a computational quantum mechanical modeling method used to investigate the electronic structure of many-body systems, particularly atoms, molecules, and the ...

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

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 ...

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 ...

Cs2CoCl4 single crystals exhibit unique negative photoconductivity and volatile resistive switching, paving the way for ...