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

Bernard Amadon; Thomas Applencourt; Fabien Bruneval

doi:10.1103/physrevb.89.125110

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arXiv · 1403.5386

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

Bernard Amadon·Thomas Applencourt·Fabien Bruneval

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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.

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Bernard Amadon, Thomas Applencourt, Fabien Bruneval. 2014-03-21. Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium. https://doi.org/10.1103/physrevb.89.125110

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