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 ...

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 ...

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 ...

The global climate crisis, driven by the depletion of fossil fuels and rising atmospheric CO2 levels, has intensified the ...

Understanding hBN epitaxial growth on Ru(0001) through DFT and microkinetic modeling highlights key mechanisms and the impact ...

An international team has combined organic synthesis with predictive models to discover new functional materials that enhance ...