Density functional theory

Density Functional Theory (DFT) is a computational method used to study the electronic structure of atoms, molecules, and materials. Instead of tracking every electron individually, DFT focuses on electron density—the probability distribution of electrons in space. This approach simplifies complex quantum calculations, making it possible to predict properties like energy, stability, and reactivity efficiently. By using mathematical functionals that relate electron density to energy, DFT provides accurate insights into the behavior of matter at the atomic level, aiding in the design of new materials and understanding chemical processes.