what is dft

Density functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry, and materials science to investigate the electronic structure of atomic systems such as molecules, crystals, surfaces, and even electronic devices when combined with non-equilibrium Greens functions (NEGF) . DFT is based on the theorem that the ground state energy and properties of a system are uniquely determined by the electron density. DFT belongs to the family of first principles (ab initio) methods, which can predict material properties for unknown systems without any experimental input. DFT is widely applied in organic and inorganic chemistry, materials sciences like metallurgy or ceramics, and for electronic materials. It has become an important tool for methods of nuclear spectroscopy such as Mössbauer spectroscopy or perturbed angular correlation, in order to understand the origin of specific electric field gradients in crystals. Examples of contemporary DFT applications include studying the effects of dopants on phase transformation behavior in oxides, magnetic behavior in dilute magnetic semiconductor materials, and the study of magnetic and electronic behavior in ferroelectrics and dilute magnetic semiconductors. Classical DFT is a popular and useful method to study fluid phase transitions, ordering in complex liquids, physical characteristics of interfaces, and nanomaterials.