Category:Exchange-correlation functionals

In density functional theory (DFT)^[1][2]

Theoretical Background

• Hybrid functionals: Hartree-Fock and HF/DFT hybrid functionals.
• L(S)DA (on-site interactions): LDAUTYPE.
• van der Waals:
  • 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

• Hybrid functionals: Specific hybrid functionals.
• Meta GGA's: METAGGA.
• L(S)DA (on-site interactions): LDAUTYPE.
• van der Waals:
  • 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.