Category:GGA: Difference between revisions
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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 | 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].