Density functional method

Density functional method refers to methods for calculation of the total energy and various physical properties of physical systems based on density functional theory (DFT). DFT has its foundations in Hohenberg-Kohn theorems, which basically states that the energy and physical properties of many-electron systems can be calculated from a universal functional of the electron density. This theory shows that in order to describe an N-electron system, there is no need to solve the Schroedinger equation for a wave function with 3N variables, but that it suffices to handle the electron density with 3 spatial variables. Thus, it is a very powerful theory for describing many-electron systems, but there is a caveat; it does not give a prescription for the form of the density functional. Good approximations for the density functional is still an active area of research.

Related software


Related keywords