Category:Van der Waals functionals

Theoretical background

The semilocal and hybrid functionals do not include the London dispersion forces, therefore they can not be applied reliably on systems where the London dispersion forces play an important role. To account more properly of the London dispersion forces in DFT, a correlation term can be added to the semilocal or hybrid functional:

${\displaystyle E_{\text{xc}}=E_{\text{xc}}^{\text{SL/hybrid}}+E_{\text{c,disp}},}$

van der Waals corrections

• DFT-D2 method.
• DFT-D3 method.
• DDsC dispersion correction.
• Many-body dispersion energy.
• Tkatchenko-Scheffler method.
• Tkatchenko-Scheffler method with iterative Hirshfeld partitioning.
• Self-consistent screening in Tkatchenko-Scheffler method.
• VdW-DF functional of Langreth and Lundqvist et al.

How to

• Main tag for van der Waals algorithm: IVDW
• DFT-D2 method.
• DFT-D3 method.
• DDsC dispersion correction.
• Many-body dispersion energy.
• Tkatchenko-Scheffler method.
• Tkatchenko-Scheffler method with iterative Hirshfeld partitioning.
• Self-consistent screening in Tkatchenko-Scheffler method.
• VdW-DF functional of Langreth and Lundqvist et al.