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Category:Meta-GGA

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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 not yet available in VASP.

How to

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

How to do a Band-structure calculation using meta-GGA functionals.


Pages in category "Meta-GGA"

The following 13 pages are in this category, out of 13 total.