- 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:
- Beyond DFT: exact exchange and other post-DFT methods Prof Stewart Clark (Durham)
- DFT:Exchange-Correlation Local functionals, exact exchange and other post-DFT methods Dr Paul Tulip (Durham)
- Screened exchange density functional applied to solids, Stewart J. Clark and John Robertson Phys. Rev. B 82, 085208 (2011).
- Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals, Stewart J. Clark, John Robertson, Stephan Lany and Alex Zunger Phys, Rev. B 81(11), 115311 (2010).
- Screened-exchange stress tensor in density functional theory, Michael C. Gibson, Stuart Brand and Stewart J. Clark Phys. Rev. B 73, 125120 (2006)