Fig. 3: Results of DMET calculations for NiO.
From: Ab initio quantum simulation of strongly correlated materials with quantum embedding
a Rock-salt structure of NiO with two ferromagnetic planes (blue and yellow) stacking antiferromagnetically. b The computational unit cell of NiO is fragmented into three fragments and their corresponding IAOs. The first and the second fragment are the eg and 2p orbitals from Ni2+ and O2−, respectively. The third fragment is the t2g of Ni2+ and all other orbitals; only several of them are shown here.
