Popular local and semilocal density functionals are unable to describe correctly van der Waals interactions resulting from dynamical correlations between fluctuating charge distributions. A pragmatic method to work around this problem is to add a correction to the conventional Kohn-Sham DFT energy :
DFT-D2 method of Grimme (available as of VASP.5.2.11)
zero damping DFT-D3 method of Grimme (available as of VASP.5.3.4)
DFT-D3 method with Becke-Jonson damping (available as of VASP.5.3.4)
Tkatchenko-Scheffler method (available as of VASP.5.3.3)
Tkatchenko-Scheffler method with iterative Hirshfeld partitioning (available as of VASP.5.3.5)
Many-body dispersion energy method (MBD@rSC) (available as of VASP.5.4.1)
dDsC dispersion correction method (available as of VASP.5.4.1)
All methods listed above
add vdW correction to potential energy, interatomic forces, as well as stress tensor and
hence simulations such as atomic and lattice relaxations, molecular dynamics, and vibrational
analysis (via finite differences) can be performed. Note, however, that these correction schemes
are currently not available for calculations based on density functional perturbation theory.
IMPORTANT NOTE: The parameter LVDW used in previous versions of VASP (5.2.11 and later) to activate DFT-D2 method is now obsolete. If LVDW=.TRUE. is defined, IVDW is automatically set to 1 (unless IVDW is specified in INCAR).