My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

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 ...

Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

Douglas Hartree and Hilleth Thomas were graduate students together at Cambridge University in the mid-1920s. Each developed an important approximation method to calculate the electronic structure of ...