add support for LDA/GGA+U

SPARC-X / SPARC

Simulation Package for Ab-initio Real-space Calculations

GNU General Public License v3.0

69 stars 37 forks source link

add support for LDA/GGA+U #45

Open bernstei opened 3 years ago

bernstei commented 3 years ago

Many systems of interest involve transition metals that are better described by LDA+U or GGA+U, so it would be nice to support those sorts of functionals (also hybrid functionals, but I gather those are already being planned, right?)

phanish-suryanarayana commented 3 years ago

Yes, LDA/GGA+U is another on our list of features to be incorporated. Hybrid functionals have already been implemented and tested. It should be released in the coming weeks.