electron density functional theory (DFT)

Density Functional Theory (DFT) is a computational method used to study the behavior of electrons in atoms, molecules, and solids. Instead of tracking each electron individually, DFT focuses on the electron density—a measure of how electrons are distributed in space. By analyzing this density, DFT can accurately predict properties like energies, structures, and reactivity of matter. It simplifies complex quantum calculations, making it possible to understand and design materials and molecules efficiently, which is valuable in chemistry, physics, and materials science.