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

Bernard Amadon, Thomas Applencourt, and Fabien Bruneval
Phys. Rev. B 89, 125110 – Published 14 March 2014; Erratum Phys. Rev. B 96, 199907 (2017)

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+U and DFT+DMFT implementations. We present calculations of the dynamical Coulomb screened interaction in uranium dioxide and α and γ 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 γ cerium and uranium dioxide. We emphasize that a static approximation for the screened interaction in α cerium is too drastic.

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  • Received 20 December 2013
  • Revised 24 February 2014

DOI:https://doi.org/10.1103/PhysRevB.89.125110

©2014 American Physical Society

Erratum

Authors & Affiliations

Bernard Amadon* and Thomas Applencourt

  • CEA, DAM, DIF, F-91297 Arpajon, France

Fabien Bruneval

  • CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France

  • *bernard.amadon@cea.fr
  • Present address: Univ Toulouse, CNRS IRSAMC, Lab Chim, and Phys Quant, Toulouse, France.

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Issue

Vol. 89, Iss. 12 — 15 March 2014

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