Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium

Bernard Amadon (1) , Thomas Applencourt (1, 2) , Fabien Bruneval (3, 4)

1 DAM/DIF - DAM Île-de-France
2 IRSAMC - Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes
3 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)
4 SRMP - Service de recherches de métallurgie physique

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+$U$ and DFT+DMFT implementations. We present calculations of the dynamical Coulomb screened interaction in uranium dioxide and $\alpha$ and $\gamma$ cerium on Wannier functions. We show that a self-consistent calculation of the static screened interaction in DFT+$U$ together with a consistent Wannier basis is mandatory for $\gamma$ cerium and uranium dioxide. We emphasize that a static approximation for the screened interaction in $\alpha$ cerium is too drastic.

Domains: Acoustics [physics.class-ph]; Business administration; Nuclear Experiment [nucl-ex]; Material chemistry; Analytical chemistry

Bernard Amadon, Thomas Applencourt, Fabien Bruneval. Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium. Physical Review B, 2014, 89, pp.125110. ⟨10.1103/PhysRevB.89.125110⟩. ⟨cea-03200179⟩