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 ...

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

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 ...

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, ...

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 ...

This is a preview. Log in through your library . Abstract Functional data that are nonnegative and have a constrained integral can be considered as samples of one-dimensional density functions. Such ...