Density-Functional Theory (DFT)

A successful theory for calculating the electrical structure of atoms, molecules, and solids is density-functional theory (DFT). Its objective is to use the fundamental laws of quantum mechanics to quantitatively comprehend the properties of materials.

When combined with non-equilibrium Green’s functions, density functional theory (DFT) is a quantum-mechanical atomistic simulation technique that can calculate a wide range of properties of almost any type of atomic system, including those of molecules,  and crystals, surfaces, and even electronic devices.

DFT is a member of the first principles (ab initio) approach family, so termed for their ability to predict material properties for unidentified systems without the use of experiments. DFT has become well-known among these due to the minimal computational effort needed.

The DFT technique is frequently used in the fields of organic and inorganic chemistry, materials science (such as ceramics or metallurgy), drug production, and electronic materials.