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- W2328727384 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 $ensuremath{alpha}$ and $ensuremath{gamma}$ 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 $ensuremath{gamma}$ cerium and uranium dioxide. We emphasize that a static approximation for the screened interaction in $ensuremath{alpha}$ cerium is too drastic." @default.
- W2328727384 created "2016-06-24" @default.
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- W2328727384 date "2014-03-14" @default.
- W2328727384 modified "2023-10-18" @default.
- W2328727384 title "Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium" @default.
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- W2328727384 doi "https://doi.org/10.1103/physrevb.89.125110" @default.
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