Category:Meta-GGA: Difference between revisions
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Meta-GGA exchange-correlation functionals depend on the electron density <math>n</math>, its first derivative <math>\nabla n</math> and the kinetic-energy density <math>\tau</math>: | Meta-GGA exchange-correlation functionals depend on the electron density <math>n</math>, its first derivative <math>\nabla n</math> and the kinetic-energy density <math>\tau</math>: | ||
:<math>E_{\mathrm{xc}}^{\mathrm{meta-GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{meta-GGA}}(n,\nabla n,\tau)d^{3}r</math> | :<math>E_{\mathrm{xc}}^{\mathrm{meta-GGA}}=\int\epsilon_{\mathrm{xc}}^{\mathrm{meta-GGA}}(n,\nabla n,\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. Furthermore, meta-GGAs can be more accurate than GGAs and more broadly applicable. Note that as in most other codes, meta-GGAs are implemented in VASP within the generalized KS scheme{{cite|yang:prb:2016|}}. The meta-GGA that is currently the most widely used in solid-state physics is SCAN{{cite|sun:prl:15|}}. The meta-GGA functionals using the Laplacian of the electron density, <math>\nabla^{2}n</math>, are | Although meta-GGAs are slightly more expensive than GGAs, they are still fast to evaluate and appropriate for very large systems. Furthermore, meta-GGAs can be more accurate than GGAs and more broadly applicable. Note that as in most other codes, meta-GGAs are implemented in VASP within the generalized KS scheme{{cite|yang:prb:2016|}}. The meta-GGA that is currently the most widely used in solid-state physics is SCAN{{cite|sun:prl:15|}}. The meta-GGA functionals using the Laplacian of the electron density, <math>\nabla^{2}n</math>, are also available in VASP. | ||
== How to == | == How to == | ||
Revision as of 06:07, 12 June 2024
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. Furthermore, meta-GGAs can be more accurate than GGAs and more broadly applicable. Note that as in most other codes, meta-GGAs are implemented in VASP within the generalized KS scheme[1]. The meta-GGA that is currently the most widely used in solid-state physics is SCAN[2]. The meta-GGA functionals using the Laplacian of the electron density, , are also available in VASP.
How to
A meta-GGA functional can be used by specifying
in the INCAR file.
How to do a band-structure calculation using meta-GGA functionals.