Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...

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 ...

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

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 ...