• DFT XC-functionals LDA, PW91, PBE, RPBE,PBEsol, WC
  • Hybrid functionals PBE0, B3LYP, sX-LDA, the HSE family of functionals (including user-defined parameterisation)
  • LDA+U and GGA+U
  • Semi-empirical dispersion corrections (DFT+D)

PBE (left) and LDA+U (right) band structure of FeO.

For more information on exchange-correlation functionals in CASTEP see the following talks from recent Castep workshops:

Key References