Extend usability of KPOINTS

cp2k / cp2k

Quantum chemistry and solid state physics software package

https://www.cp2k.org

GNU General Public License v2.0

863 stars 388 forks source link

Extend usability of KPOINTS #225

Open antoscha opened 5 years ago

antoscha commented 5 years ago

Dear developers,

I'd like to ask you to add some important features which currently cannot be employed during k-points calculations:

[ ] OT
[ ] LS_SCF
[ ] SCCS
[ ] DFT+U
[ ] PDOS They will be more than useful tools for materials research and give rise to increasing popularity of CP2K.

Thanks in advance!

juerghutter commented 5 years ago

1.1 OT for non-metals: using the same algorithms but a lot of programming needed 1.2 OT with smearing: must include subspace rotations, even more to program

Would need totally new approaches
Should be rather straightforward, only acts on density
Should be rather straightforward, updates Hamiltonian with a density dependent term
NEW k-point symmetrization
NEW Wannier functions and interface to Wannier90
NEW (ADMM)-HFX

dev-zero commented 5 years ago

(P)DOS with KPOINTS would also be useful

robinzyb commented 4 years ago

I'm looking forward to extension to OT!( • ̀ω•́ )✧

nwinner commented 2 years ago

Hey Devs, I ran across this and was wondering if there has been internal progress on that list of to-dos. We all appreciate your hard work.

juerghutter commented 2 years ago

Unfortunately, there are no new developments available. Two projects that have been started, but have not yet finished are related with an OT type optimization for k-points and HFX for k-points.