Abstract
We report an implementation of the constrained random phase approximation (cRPA) method within the projector augmented-wave framework. It allows for the calculation of the screened interaction in the same Wannier orbitals as our recent DFT+ and DFT+DMFT implementations. We present calculations of the dynamical Coulomb screened interaction in uranium dioxide and and cerium on Wannier functions. We show that a self-consistent calculation of the static screened interaction in DFT+ together with a consistent Wannier basis is mandatory for cerium and uranium dioxide. We emphasize that a static approximation for the screened interaction in cerium is too drastic.
- Received 20 December 2013
- Revised 24 February 2014
DOI:https://doi.org/10.1103/PhysRevB.89.125110
©2014 American Physical Society