Category:Exchange-correlation functionals

In Kohn-Sham density functional theory (DFT)^[1][2], the total energy is given by

[math]\displaystyle{ E_{\rm tot}^{\rm KS}[\rho] = T_{\rm s}[\{\psi_{i}\}] + U_{\rm H}[\rho] + E_{\rm xc} + V_{\rm en}[\rho] + V_{\rm nn} }[/math]

where [math]\displaystyle{ T_{\rm s} }[/math] is the non-interacting kinetic energy of the electrons, [math]\displaystyle{ J }[/math] the Hartree energy, the third term is the energy of the electrons-nuclei attraction interaction, and [math]\displaystyle{ V_{\rm nn} }[/math] is the nuclei-nuclei repulsion energy.

[math]\displaystyle{ U_{\rm H}[\rho] = \int v_{\rm ext}({\bf r})\rho({\bf r})d^{3}r }[/math]

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.