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 ...

Chemical reactivity lies at the heart of understanding molecular transformations, and Conceptual Density Functional Theory (CDFT) provides a robust framework for quantifying and predicting such ...

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 ...

Join us on 25 November as we explore the legacy of Walter Kohn, the 1998 joint winner of the Nobel prize in chemistry ...

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 ...

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...

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 ...

Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and materials science. (Nanowerk News) A new trick for modeling molecules with ...

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 ...

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, ...