Category:Van der Waals functionals

Theoretical background

[math]\displaystyle{ E_{\mathrm{xc}}^{\mathrm{PBE0}}=\frac{1}{4} E_{\mathrm{x}}^{\mathrm{HF}} + \frac{3}{4} E_{\mathrm{x}}^{\mathrm{PBE}} + E_{\mathrm{c}}^{\mathrm{PBE}}, }[/math]

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.