DFT-D4

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Revision as of 07:40, 13 June 2024 by Schlipf (talk | contribs)

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