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.

12 pages, 5 figures

References in corpus (9)

• Calculations of Hubbard U from first-principles
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Screened Coulomb interaction in the maximally localized Wannier basis
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• Thermodynamic and spectral properties of compressed Ce calculated by the merger of the local density approximation and dynamical mean field theory
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme

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