Density Functional Theory

In this dictionary, density functional theory (DFT) is the quantum‑mechanical framework that reformulates the many‑electron ground‑state problem in terms of the electron density as the fundamental variable and represents the total energy as a functional of that density; practical implementations use approximated exchange–correlation functionals and the Kohn–Sham mapping to auxiliary single‑particl

A first‑principles quantum many‑electron framework in which the ground‑state properties of an interacting electron system are determined by functionals of the electron density; in practical use the Kohn–Sham construction maps the interacting system to a noninteracting reference with an exchange–correlation functional that must be approximated.