Alternate Definitions for density functional theory (dft)

Definition: Density functional theory (DFT) is a computational method that utilizes electron charge densities to approximate the ground-state electronic structure and properties of materials, bypassing the explicit solution of the many-body Schrödinger equation.

Example: DFT was used to predict the magnetic properties of nickel, based on the arrangement and behavior of its electron density.

Definition: A computational method used to simulate materials (or molecules) on an atomic scale. A charge density is guessed, then updated until it is no longer changing. The results include energy and per-atom forces and can be post-processed to calculate elastic properties, band structures, and more.

Example: DFT was used to calculate the electronic band structure of silicon.