• DFT XC-functionals
    • LDA
    • GGAs: PW91, PBE, RPBE, PBEsol, WC
    • Meta-GGA: rSCAN
    • Hybrid functionals PBE0, B3LYP, sX-LDA, the HSE family of functionals (including user-defined parameterisation)
    • Interface to LibXC library of functionals
  • Hubbard U potential for DFT+U (e.g. for LDA+U or GGA+U)
  • Semi-empirical dispersion corrections (DFT+D, DFT+MBD) - TS, MBD, Grimme (D2, D3, D4), XDM

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:

A guide to exchange-correlation
 functionals Albert Bartok-Partay, 2019 CASTEP Workshop

Key References

Capabilities Structural Properties and Dynamics