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 ... particles that approximate the ...

The Hubbard U Parameter in Density Functional Theory Calculations The Hubbard U parameter is an empirical correction term that is added to the DFT Hamiltonian. It accounts for the on-site Coulomb ...

Researchers typically will use a method known as density functional theory (DFT) to explore electronic ... by applying machine learning to their calculations. But it's not much help in figuring ...

Density functional theory is computational technique used to predict the properties of molecules and bulk materials. It is a method for investigating the electronic structure of many-body systems ...