Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals

Abstract

The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material NdNiO${}_2$ using different Wannier and projector methods to define the correlation problem. Using the same interaction parameters we find that the different methods produce different results for the orbital and band basis mass enhancements and for the orbital occupancies, with differing implications regarding the importance of multiorbital effects and charge transfer physics. Using interaction parameters derived from cRPA enhances the difference in results. For the isostructural cuprate CaCuO${}_2$, the different methods give quantitatively different mass enhancements but still result in the same qualitative physics.

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• The Wannier Function Software Ecosystem for Materials Simulations
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