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 ...

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 ...

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, ...

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 ...

Nearly a third of US supercomputer time is spent on molecular modeling, a way to test-drive new drugs and materials on the computer before making them in the lab. The most accurate approach is the ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

In a significant stride towards sustainable energy solutions, a team of international researchers has uncovered the effects of pressure on the properties of tin-based halide perovskites, potentially ...