Van der Waals corrections

Van der Waals corrections or dispersion corrections usually refer to the corrections to the mean-field energy and forces predicted by density functional theory (DFT), which usually lack long-range interactions due to dynamical fluctuations in the charge distributions. In TurboGAP, these interactions can be accounted for via either of two general methods. The simplest one is by adding a fixed tabulated pair-wise interaction between atomic species which does not depend on the local atomic environments; this is done via a core potential and will not be covered in this page. The second method relies on using a preexisting approach to adding van der Waals corrections, and is invoked via the vdw_type keyword. Below you will find the different vdW correction methods currently available in TurboGAP.

Tkatchenko-Scheffler method

WARNING: section currently under construction

Relevant input file tags: vdw_type; vdw_rcut; vdw_sr; vdw_d; vdw_c6_ref; vdw_r0_ref; vdw_alpha0_ref.