Hamiltonian
Hamiltonian
- 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
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Regularized SCAN functional, Albert P. Bartok and Jonathan R. Yates J. Chem. Phys. 150 161101 (2019)
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Screened exchange density functional applied to solids, Stewart J. Clark and John Robertson Phys. Rev. B 82, 085208 (2011).
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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).
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Screened-exchange stress tensor in density functional theory, Michael C. Gibson, Stuart Brand and Stewart J. Clark Phys. Rev. B 73, 125120 (2006).