DFT-D4: Difference between revisions
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DFT-D4 is an external package maintained by the Grimme group that can be [[Makefile.include#DFT-D4_.28optional.29|linked to VASP]]. | DFT-D4 is an external package maintained by the Grimme group that can be [[Makefile.include#DFT-D4_.28optional.29|linked to VASP]]. | ||
Read the [https://dftd4.readthedocs.io/en/latest/ documentation] for more information about this package. | Read the [https://dftd4.readthedocs.io/en/latest/ documentation] for more information about this package. | ||
DFT-D4 adds van-der-Waals (vdW) interactions to DFT because they are not included in most exchange-correlation functionals. | DFT-D4 adds [[:Category:Van der Waals functionals|van-der-Waals (vdW) interactions]] to DFT because they are not included in most exchange-correlation functionals. | ||
It approximates the vdW interactions considering only the structure of the system which allows for a fast computation. | It approximates the vdW interactions considering only the structure of the system which allows for a fast computation. | ||
Since every functional has different interactions between atoms, DFT-D4 tailors its adjustable parameters to the functional. | Since every functional has different interactions between atoms, DFT-D4 tailors its adjustable parameters to the functional. | ||
For more information regarding these parameters, please refer to the DFT-D4 paper.{{cite|caldeweyher:pccp:2020}} | |||
== Usage == | == Usage == | ||
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In most cases, it is sufficient to set {{TAG|IVDW}}=13 in the {{FILE|INCAR}} file if VASP was [[Makefile.include#DFT-D4_.28optional.29|compiled and linked to DFT-D4]]. | In most cases, it is sufficient to set {{TAG|IVDW}}=13 in the {{FILE|INCAR}} file if VASP was [[Makefile.include#DFT-D4_.28optional.29|compiled and linked to DFT-D4]]. | ||
Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4. | Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4. | ||
Subsequently, DFT-D4 maps this name of the functional to optimized settings for the adjustable parameters of the vdW interaction. | |||
VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms. | VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms. | ||
As a result, you can relax structures or run MD simulations with an approximate treatment of vdW interactions. | As a result, you can relax structures or run [[MD|MD simulations]] with an approximate treatment of vdW interactions. | ||
{{NB|warning|Below, we explain how to tweak the parameters of DFT-D4. Typically, you should not modify them unless you have a very good reason, e.g., because the interface is not implemented for the exchange-correlation functional you use.}} | {{NB|warning|Below, we explain how to tweak the parameters of DFT-D4. Typically, you should not modify them unless you have a very good reason, e.g., because the interface is not implemented for the exchange-correlation functional you use.}} | ||
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* {{TAG|VDW_S6}}, {{TAG|VDW_S8}} determine the strength of the dipole-dipole and dipole-quadrupole interaction. | * {{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. | * {{TAG|VDW_A1}}, {{TAG|VDW_A2}} are scaling constants in the Becke-Johnson damping. | ||
== References == | == References == | ||
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[[Makefile.include#DFT-D4_.28optional.29|Linking to DFT-D4]] | [[Makefile.include#DFT-D4_.28optional.29|Linking to DFT-D4]] | ||
[[Category:Exchange-correlation functionals]][[Category:Van der Waals functionals]][[Category: | [[Category:Exchange-correlation functionals]][[Category:Van der Waals functionals]][[Category:Howto]] | ||
Latest revision as of 14:44, 6 March 2025
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. DFT-D4 adds van-der-Waals (vdW) interactions to DFT because they are not included in most exchange-correlation functionals. It approximates the vdW interactions considering only the structure of the system which allows for a fast computation. Since every functional has different interactions between atoms, DFT-D4 tailors its adjustable parameters to the functional.
For more information regarding these parameters, please refer to the DFT-D4 paper.[1]
Usage
In most cases, it is sufficient to set IVDW=13 in the INCAR file if VASP was compiled and linked to DFT-D4. Internally, VASP passes the name of the used exchange-correlation functional to DFT-D4. Subsequently, DFT-D4 maps this name of the functional to optimized settings for the adjustable parameters of the vdW interaction. VASP uses these parameters to compute the DFT-D4 energies, forces, and stresses in every ionic step and adds them to the corresponding DFT terms. As a result, you can relax structures or run MD simulations with an approximate treatment of vdW interactions.
| Warning: Below, we explain how to tweak the parameters of DFT-D4. Typically, you should not modify them unless you have a very good reason, e.g., because the interface is not implemented for the exchange-correlation functional you use. |
VASP allows setting the following tags in the INCAR file to change the strength of the vdW interaction.
- 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.
References
Related tags and articles
IVDW, VDW_S6, VDW_S8, VDW_A1, VDW_A2, DFT-D3, Linking to DFT-D4