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GGA exchange-correlation functionals depend on the electron density <math>\rho</math> and its first derivative <math>\nabla\rho</math>:
GGA exchange-correlation functionals depend on the electron density <math>\rho</math> and its first derivative <math>\nabla\rho</math>:
:<math>E_{\mathrm{xc}}^{\mathrm{GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{GGA}}(\rho,\nabla\rho)d^{3}r</math>
:<math>E_{\mathrm{xc}}^{\mathrm{GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{GGA}}(\rho,\nabla\rho)d^{3}r</math>
Among the various types of functionals, the GGA are the fastest to evaluate. The GGA that has been the most commonly used in solid-state physics is PBE {{cite|perdew:prl:1996}}.
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 {{cite|perdew:prl:1996}}.


== How to ==
== How to ==

Revision as of 09:29, 19 January 2022

Theoretical Background

GGA exchange-correlation functionals depend on the electron density and its first derivative :

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


Pages in category "GGA"

The following 8 pages are in this category, out of 8 total.