LUSE VDW: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(6 intermediate revisions by the same user not shown)
Line 5: Line 5:
----
----


For LDA and GGA functionals ({{TAG|GGA}} tag), a variant of the [[Nonlocal vdW-DF functionals|vdW-DF functional of Langreth and Lundqvist et al.]] is used, whereas for the meta-GGA functionals ({{TAG|METAGGA}} tag), the [[Nonlocal vdW-DF functionals|rVV10 functional]] is selected. 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 vdW-DF functionals}}.
{{TAG|GGA}}, {{TAG|METAGGA}}, {{TAG|IVDW_NL}}, {{TAG|LSPIN_VDW}}, {{TAG|Nonlocal vdW-DF functionals}}
 
See also the alternative atom-pairwise and many body dispersion corrections ({{TAG|IVDW}}, {{TAG|LVDW}}).


{{sc|LUSE_VDW|Examples|Examples that use this tag}}
{{sc|LUSE_VDW|Examples|Examples that use this tag}}

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.

Related tags and articles

GGA, METAGGA, IVDW_NL, LSPIN_VDW, Nonlocal vdW-DF functionals

Examples that use this tag