Category:Meta-GGA: Difference between revisions

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Meta-GGA exchange-correlation functionals depend on the electron density <math>\rho</math>, its first derivative <math>\nabla\rho</math> and the kinetic-energy density <math>\tau</math>:
Meta-GGA exchange-correlation functionals depend on the electron density <math>\rho</math>, its first derivative <math>\nabla\rho</math> and the kinetic-energy density <math>\tau</math>:
:<math>E_{\mathrm{xc}}^{\mathrm{meta-GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{meta-GGA}}(\rho,\nabla\rho,\tau)d^{3}r</math>
:<math>E_{\mathrm{xc}}^{\mathrm{meta-GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{meta-GGA}}(\rho,\nabla\rho,\tau)d^{3}r</math>
Although meta-GGAs are slightly more expensive than GGAs, they are still fast to evaluate and appropriate for very large systems. In general, meta-GGA functionals are more accurate than GGAs. Not that meta-GGAs are implemented in VASP within the generalized KS scheme{{cite|yang:prb:2016|}}. The meta-GGA that is currently widely used in solid-state physics is SCAN{{cite|sun:prl:15|}}.
Although meta-GGAs are slightly more expensive than GGAs, they are still fast to evaluate and appropriate for very large systems. In general, meta-GGA functionals are more accurate than GGAs. Note that meta-GGAs are implemented in VASP within the generalized KS scheme{{cite|yang:prb:2016|}}. The meta-GGA that is currently widely used in solid-state physics is SCAN{{cite|sun:prl:15|}}.


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

Revision as of 12:22, 19 January 2022

Theoretical Background

Meta-GGA exchange-correlation functionals depend on the electron density , its first derivative and the kinetic-energy density :

Although meta-GGAs are slightly more expensive than GGAs, they are still fast to evaluate and appropriate for very large systems. In general, meta-GGA functionals are more accurate than GGAs. Note that meta-GGAs are implemented in VASP within the generalized KS scheme[1]. The meta-GGA that is currently widely used in solid-state physics is SCAN[2].

How to

A meta-GGA can be used by specifying the tag METAGGA in the INCAR file.



Pages in category "Meta-GGA"

The following 18 pages are in this category, out of 18 total.