LUSE VDW: Difference between revisions

Latest revision as of 10:35, 16 February 2023

LUSE_VDW = [logical]
Default: LUSE_VDW = .FALSE.

Description: LUSE_VDW=.TRUE. switches on the use of a nonlocal vdW-DF functional. These functionals depend on the electron density at two points in space and model long-range van der Waals (dispersion) correlation effects.

Mind: In versions of VASP prior to 6.4.0, a meta-GGA functional (e.g., SCAN) could be combined only with the rVV10 nonlocal functional. Conversely, a GGA functional could be combined only with the original nonlocal functional of Dion et al.. This restriction is lifted since VASP.6.4.0 thanks to the introduction of the IVDW_NL tag.

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 {{TAGDEF|LUSE_VDW|[logical]|.FALSE.}}
-Description: The tag {{TAG|LUSE_VDW}}=.TRUE. switches on vdW-DF functionals. These are functionals that depend on the density at two points in space and model long range Van der Waals like correlation effects.
+Description: {{TAG|LUSE_VDW}}=.TRUE. switches on the use of a nonlocal vdW-DF functional. These functionals depend on the electron density at two points in space and model long-range van der Waals (dispersion) correlation effects.
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-For gradient corrected functionals, generally variants of the  {{TAG|VdW-DF functional of Langreth and Lundqvist et al.}} are used, whereas for SCAN and RSCAN, the rVV10 vdW-DF functionals are selected instead of the variants of Langreth and Lundqvist. The section linked above explains both variants.
+{{NB|mind|In versions of VASP prior to 6.4.0, a meta-GGA functional (e.g., SCAN) could be combined only with the rVV10 nonlocal functional. Conversely, a GGA functional could be combined only with the original nonlocal functional of Dion ''et al.''. This restriction is lifted since VASP.6.4.0 thanks to the introduction of the {{TAG|IVDW_NL}} tag.}}
-==Related tags and articles==
+== Related tags and articles ==
-Most details are covered in {{TAG|Nonlocal van der Waals density functionals}}.
+{{TAG|GGA}}, {{TAG|METAGGA}}, {{TAG|IVDW_NL}}, {{TAG|LSPIN_VDW}}, {{TAG|Nonlocal vdW-DF functionals}}
-see also the alternative pair and many body dispersion corrections: {{TAG|IVDW}}, {{TAG|LVDW}}
 {{sc|LUSE_VDW|Examples|Examples that use this tag}}
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-[[Category:INCAR tag]][[Category:van der Waals functionals]]
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category: van der Waals functionals]]