Category:GGA

Theoretical Background

GGA exchange-correlation functionals depend on the electron density ${\displaystyle \rho}$ and its first derivative ${\displaystyle \nabla\rho}$:

${\displaystyle E_{\mathrm{xc}}^{\mathrm{GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{GGA}}(\rho,\nabla\rho)d^{3}r}$

Among the various types of functionals, the GGAs are the fastest to evaluate. The GGA that has been the most commonly used in solid-state physics is PBE ^[1].

How to