DFT-D4: Difference between revisions

Revision as of 07:41, 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]

Related tags and articles

VDW_S6, VDW_S8, VDW_A1, VDW_A2, DFT-D3, Linking to DFT-D4

↑ E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, Extension and evaluation of the D4 London-dispersion model for periodic systems, Phys. Chem. Chem. Phys. 22, 8499 (2020).

[caldeweyher:pccp:2020-1] E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, Extension and evaluation of the D4 London-dispersion model for periodic systems, Phys. Chem. Chem. Phys. 22, 8499 (2020).

[1]

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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.