Fig. 1. The workflow for the DMET–ESVQE method. The chemical system is first decomposed into fragments. Then the effective embedding Hamiltonian Hemb(μglobal) in DMET iteration is solved by ESVQE. The ESVQE module utilizes quantum devices in the blue box to prepare quantum states and measure physical observables. Both DMET iteration and ESVQE parameter optimization are carried out on a classical computer, indicated by green boxes.
