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 ...

Living organisms, ecosystems and the planet Earth are, from a physics point of view, examples of extraordinarily large and complex systems that are not in thermal equilibrium. To physically describe ...

Power functional theory is a new approach that makes it possible to describe precisely the dynamics of many-particle systems over time. Physicists at the University of Bayreuth are among the ...

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, ...

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...