Dear abinit users,
I would like to calculate the complete band structure using hybrid functionals (HSE, PBE0), is this possible in v8.0.8? Can anyone provide a help on the general procedure to follow? That will be much appreciated.
Thanks!
Hazem
Moderator: amadon
B.10 Achievements related to the treatment of the Fock operator, and hybrid functionals :
Hartree-Fock is available with PAW (self-consistent, based on plane waves). However, forces and strains are not yet available.
The Spencer-Alavi scheme if used for Coulomb operator
Test v7#70.
The HSE functional is available in the case of norm-conserving pseudopotentials, via libXC.
Note that forces are available in this case (not yet the strains).
The PBE0 functional is also available in the case of norm-conserving pseudopotentials (via libXC as well as via ixc=41/42).
Work by C. Martins, F. Arnardi, M. Torrent and F. Jollet.
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