ALDAC: Difference between revisions

Latest revision as of 10:22, 7 February 2024

ALDAC = [real]

Default: ALDAC	= 1.0	if LHFCALC $=$ .FALSE. or AEXX $\neq$ 1.0
	= 0.0	if LHFCALC $=$ .TRUE. and AEXX $=$ 1.0

Description: ALDAC is a parameter that multiplies the LDA correlation functional or the LDA part of the GGA correlation functional.

ALDAC can be used as the fraction of LDA correlation in a Hartree-Fock/DFT hybrid functional.

Mind:

ALDAC is implemented for all functionals listed at GGA except AM05.
ALDAC is implemented for the functionals from Libxc (see LIBXC1 for details).

Related tags and articles

AEXX, ALDAX, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism

Examples that use this tag

@@ Line 1: / Line 1: @@
-{{TAGDEF|ALDAC|[real]|1.0}}
+{{TAGDEF|ALDAC|[real]}}
+{{DEF|ALDAC|1.0 | if {{TAG|LHFCALC}}<math>=</math>.FALSE. or {{TAG|AEXX}}<math>\neq</math>1.0 | 0.0 | if {{TAG|LHFCALC}}<math>=</math>.TRUE. and {{TAG|AEXX}}<math>=</math>1.0}}
-Description: {{TAG|ALDAC}} specifies the fraction of LDA correlation in a Hartree-Fock/DFT hybrid functional type calculation.
+Description: {{TAG|ALDAC}} is a parameter that multiplies the LDA correlation functional or the LDA part of the GGA correlation functional.
 ----
-The sum of the fraction of the exact exchange and LDA exchange is always 1.0, and it is not possible to set the amount of LDA exchange independently. Examples: if {{TAG|AEXX}}=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For {{TAG|AEXX}}=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.
+{{TAG|ALDAC}} can be used as the fraction of LDA correlation in a Hartree-Fock/DFT hybrid functional.
+{{NB|mind|
+*{{TAG|ALDAC}} is implemented for all functionals listed at {{TAG|GGA}} except AM05.
+*{{TAG|ALDAC}} is implemented for the functionals from Libxc (see {{TAG|LIBXC1}} for details).
+}}
-The amount of LDA correlation included in the hybrid functional can be specified through the {{TAG|ALDAC}}-tag.
+== Related tags and articles ==
-The amount of gradient correction to the exchange and the correlation contributions can be set indepently, however (some [[list_of_hybrid_functionals|popular hybride functionals]] for instance use only 0.8 of the gradient contribition to the exchange). The GGA flags {{TAG|AGGAX}} and {{TAG|AGGAC}} are only used if GGA is already selected (for LDA type calculations no gradient correction will be added regardless of values is used for {{TAG|AGGAX}} and {{TAG|AGGAC}}).
-== Related Tags and Sections ==
 {{TAG|AEXX}},
+{{TAG|ALDAX}},
 {{TAG|AGGAX}},
 {{TAG|AGGAC}},
+{{TAG|AMGGAX}},
+{{TAG|AMGGAC}},
 {{TAG|LHFCALC}},
-[[list_of_hybrid_functionals|settings for specific hybrid functionals]]
+[[list_of_hybrid_functionals|List of hybrid functionals]],
+[[Hybrid_functionals:_formalism|Hybrid functionals: formalism]]
 {{sc|ALDAC|Examples|Examples that use this tag}}
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:Hybrid_functionals]]