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
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Bernard Amadon: DAM/DIF - DAM Île-de-France - DAM - Direction des Applications Militaires - CEA - Commissariat à l'énergie atomique et aux énergies alternatives
Thomas Applencourt: DAM/DIF - DAM Île-de-France - DAM - Direction des Applications Militaires - CEA - Commissariat à l'énergie atomique et aux énergies alternatives, IRSAMC - Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes - UT3 - Université Toulouse III - Paul Sabatier - UT - Université de Toulouse - CNRS - Centre National de la Recherche Scientifique
Fabien Bruneval: CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) - CEA - Commissariat à l'énergie atomique et aux énergies alternatives, SRMP - Service de recherches de métallurgie physique - DMN - Département des Matériaux pour le Nucléaire - CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) - CEA - Commissariat à l'énergie atomique et aux énergies alternatives - Université Paris-Saclay

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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 $\alpha$ 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.

Date: 2014-03
Note: View the original document on HAL open archive server: https://cea.hal.science/cea-03200179v1
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Published in Physical Review B, 2014, 89, pp.125110. ⟨10.1103/PhysRevB.89.125110⟩

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Persistent link: https://EconPapers.repec.org/RePEc:hal:journl:cea-03200179

DOI: 10.1103/PhysRevB.89.125110

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