Category:Van der Waals functionals

Theoretical background

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

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.