London dispersion interactions#

D3 dispersion model#

The D3 dispersion model is provided by the s-dftd3 library. The DFT-D3 dispersion correction1 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.



S. Grimme, J. Antony, S. Ehrlich, and H. Krieg. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys., 132:154104, 2010.


S. Grimme, S. Ehrlich, and L. Goerigk. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem., 32:1456–1465, 2011.


Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, and Stefan Grimme. A generally applicable atomic-charge dependent London dispersion correction. J. Chem. Phys., 150(15):154122, 2019. doi:10.1063/1.5090222.