Fig. 4: Flowcharts illustrating the hybrid quantum-classical DFT + DMFT workflow.
From: Dynamical mean field theory for real materials on a quantum computer
Subfigure (a) shows the overall flowchart, which starts out with solving the DFT self-consistency cycles as shown in green. The red blocks indicate the steps required to parametrize the subspace Hamiltonian by constructing localized Wannier orbitals and computing the interaction onsite and exchange parameters U and J, respectively, as well as the hopping parameters \(t,t^{\prime}\), which serves as an input to the DMFT self-consistency cycle shown in blue. The impurity solver is denoted by the purple box, while the steps required for a charge-self-consistent DFT + DMFT or any post-processing steps are included in the orange block. The detailed flowchart of the QC AIM solver is shown in subfigure (b).
