Density Functional Theory (DFT) is a pivotal theoretical framework in quantum mechanics and computational chemistry. It offers a method to predict the electronic structure and properties of atoms, molecules, and solids. Unlike more computationally demanding methods, DFT focuses on calculating the electronic density rather than directly solving the Schrödinger equation.The foundation of DFT lies in the Hohenberg-Kohn theorems, which assert that the ground-state electronic density uniquely determines the system’s wave function and energy. This characteristic makes DFT an efficient tool for modeling large and intricate systems.Though approximate in nature, DFT has demonstrated remarkable success in predicting various properties, encompassing molecular geometries, electronic spectra, and material characteristics. It stands as a cornerstone in modern computational chemistry and materials science, enabling the exploration and understanding of diverse chemical and material phenomena.
