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I notice that most codes can only perform finite difference calculations when including van der Waals interaction. Are there any codes that can apply density functional perturbation theory (DFPT) in combining with van der Waals interaction? Thank you in advance!

Best regards, Bo

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  • $\begingroup$ Do you mean van der Waal's functionals, or semi-empirical dispersion corrections? $\endgroup$
    – Phil Hasnip
    Nov 16, 2020 at 2:17
  • $\begingroup$ Both are fine for me as long as they can provide a correction for the van der Waals interaction in graphite. $\endgroup$
    – Bo Peng
    Nov 16, 2020 at 10:58

1 Answer 1

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Unfortunately, these vdW correction schemes are currently not available for calculations based on density functional perturbation theory. Therefore, the following suggestion is meaningless.

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  • $\begingroup$ In IVDW tag, it mentions that "Note, however, that these correction schemes are currently not available for calculations based on density functional perturbation theory." $\endgroup$
    – Bo Peng
    Nov 16, 2020 at 0:28
  • $\begingroup$ I'm so sorry about that. $\endgroup$
    – Jack
    Nov 16, 2020 at 2:04

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