Draft: Implementation of orbital-resolved DFT+U
Outlined in Macke et al., J. Chem. Theory Comput. (2024), available at https://doi.org/10.1021/acs.jctc.3c01403 and recently presented in the QE developers meeting.
Features:
-
Perform orbital-resolved DFT+U calculations in which a Hubbard U is applied only to certain, pre-selected eigenstates of the orbital occupancy matrix of a given nl-subshell
-
Compute forces and stresses in orbital-resolved DFT+U with no limitations (using existing implementations)
-
Apply perturbations to the eigenstates in order to compute orbital-resolved Hubbard U parameters from first principles
-
Use the (recently introduced) HUBBARD card to provide the necessary input data for orbital-resolved DFT+U calculations in a user-friendly way
-
Updated documentation and two new examples (15 and 16)
-
Also implements orbital-resolved non-collinear DFT+U