In: Physical Review Materials, 2017, vol. 1, no. 4, p. 043803
We discuss a parameter-free and computationally efficient ab initio simulation approach for moderately and strongly correlated materials, the multitier self-consistent GW+EDMFT method. This scheme treats different degrees of freedom, such as high- energy and low-energy bands, or local and nonlocal interactions, within appropriate levels of approximation, and provides a fully self-consistent...
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In: Physical Review B, 2016, vol. 94, no. 20, p. 201106
The cubic perovskite SrVO3 is generally considered to be a prototype strongly correlated metal with a characteristic three-peak structure of the d-electron spectral function, featuring a renormalized quasiparticle band in between pronounced Hubbard sidebands. Here we show that this interpretation, which has been supported by numerous “ab initio” simulations, has to be reconsidered. Using...
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In: Physical Review B, 2015, vol. 91, no. 12, p. 125142
We show that the dynamical screening of the Coulomb interaction among Cu-d electrons in high-Tc cuprates is strong and that a proper treatment of this effect is essential for a consistent description of the electronic structure. In particular, we find that ab initio calculations for undoped La2CuO4 in the paramagnetic phase yield an insulator only if the frequency dependence of the Coulomb...
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