density functional theory (DFT)

Density Functional Theory (DFT) is a computational method used in physics and chemistry to understand the behavior of electrons within 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—which simplifies calculations. By knowing this density, scientists can predict properties like stability, reactivity, and electronic structure of materials efficiently. DFT is widely used because it balances accuracy and computational cost, helping researchers explore complex systems that are difficult to analyze experimentally.