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

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.
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https://hal-cea.archives-ouvertes.fr/cea-03200179
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Submitted on : Friday, April 16, 2021 - 3:49:13 PM
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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, American Physical Society, 2014, 89, pp.125110. ⟨10.1103/PhysRevB.89.125110⟩. ⟨cea-03200179⟩

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