density functional theory (dft)

Density functional theory (DFT) is a computational modeling method that uses electron density as the fundamental variable to approximate the ground-state electronic structure of many-body systems, replacing the complex many-electron wavefunction with a functional of the density to simplify the solution of the Schrödinger equation.

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.

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