density-functional theory

Density-functional theory (DFT) is a quantum mechanical method used in physics and chemistry to understand the behavior of electrons in atoms and molecules. Developed by Walter Kohn, DFT simplifies complex calculations by focusing on the electron density distribution within a system, rather than tracking each individual electron's motion.1

This approach makes it possible to calculate the total energy of an atomic or molecular system, which is crucial for understanding chemical bonding between atoms. DFT has significantly simplified the computations needed to map molecular structures and predict chemical reactions, making it a powerful tool for researchers. It is a key method in computational quantum chemistry.1