London dispersion interactions

London dispersion interactions#

D3 dispersion model#

The D3 dispersion model is provided by the s-dftd3 library. The DFT-D3 dispersion correction[1] is used together with the rational damping function.[2]

D4 dispersion model#

The D4 dispersion model is provided by the dftd4 project and extended in this project as a self-consistent dispersion model.[3]

The self-consistent D4 dispersion model can be classified as infinite order charge-dependent contribution in the density expansion, due to the non-linear dependency on the atomic partial charges in the charge scaling function.