DFT-D4: Difference between revisions
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Typically, you do not need to modify the parameters of the interaction. | Typically, you do not need to modify the parameters of the interaction. | ||
If you want to or if DFT-D4 does not implement specific parameters for the functional, | If you want to or if DFT-D4 does not implement specific parameters for the functional, | ||
set the following parameters in the {{FILE|INCAR}} file | set the following parameters in the {{FILE|INCAR}} file: | ||
* {{TAG|VDW_S6}}, {{TAG|VDW_S8}} determine the strength of the dipole-dipole and dipole-quadrupole interaction | |||
* {{TAG|VDW_A1}}, {{TAG|VDW_A2}} are scaling constants in the Becke-Johnson damping | |||
For more information regarding these parameters, please refer to the DFT-D4 paper.{{cite|caldeweyher:pccp:2020}} | |||
== Related tags and articles == | == Related tags and articles == | ||
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{{TAG|VDW_A1}}, | {{TAG|VDW_A1}}, | ||
{{TAG|VDW_A2}}, | {{TAG|VDW_A2}}, | ||
[[DFT-D3]] | [[DFT-D3]], | ||
[[Makefile.include#DFT-D4_.28optional.29|Linking to DFT-D4]] | |||
[[Category:Exchange-correlation functionals]][[Category:Van der Waals functionals]] | [[Category:Exchange-correlation functionals]][[Category:Van der Waals functionals]] | ||
Revision as of 07:40, 13 June 2024
DFT-D4 is an external package maintained by the Grimme group that can be linked to VASP). Read the documentation for more information about this package.
Usage
In general, VASP passes the used exchange-correlation functional to DFT-D4. DFT-D4 decides on the optimal choice of parameters for the specific functional. Typically, you do not need to modify the parameters of the interaction. If you want to or if DFT-D4 does not implement specific parameters for the functional, set the following parameters in the INCAR file:
- VDW_S6, VDW_S8 determine the strength of the dipole-dipole and dipole-quadrupole interaction
- VDW_A1, VDW_A2 are scaling constants in the Becke-Johnson damping
For more information regarding these parameters, please refer to the DFT-D4 paper.[1]