Category:GGA

Theoretical Background

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

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

The GGA functionals lead to fast calculations,

How to