Fig. 1: The electronic structure of CCOC, where the DFT Kohn-Sham bands are shown in black (thin lines) and the interpolated Wannier band is shown in red (bold line).
From: Dynamical mean field theory for real materials on a quantum computer
The Fermi level is set to zero. The fat bands show, together with the associated colors, the band character based on the projection on the atomic Cu \({d}_{{x}^{2}-{y}^{2}}\) orbital. The inset shows a unit cell of CCOC along (001), with the large blue, small blue, and small red spheres representing the Ca, Cu, and O atoms, respectively (note that the Cl atoms are not depicted here). The positive and negative lobes of the maximally localized Wannier function are shown as red and green isosurfaces, respectively.
