Density functional theory (DFT) has become the cornerstone of modern computational chemistry and condensed-matter physics by providing a practical route to compute the electronic structure of atoms, ...

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, ...

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...

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 ...

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 ...

Researchers developed an AI-assisted computational pipeline that combines symmetry-guided screening, machine learning, and density functional theory to search for altermagnetic metal-organic ...