Ab initio quantum simulation of strongly correlated materials with quantum embedding

Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress been made simulation of simple molecules, ab initio solid-state materials on computers is still its early stage, mostly owing to the fact that system size quickly becomes prohibitively large when approaching thermodynamic limit. In this work, we introduce an orbital-based multi-fragment approach top periodic density matrix embedding theory, resulting a significantly smaller problem for current near-term computer. We demonstrate accuracy efficiency our method compared with conventional methodologies experiments systems complex electronic structures. These include spin polarized states hydrogen chain (1D-H), equation boron nitride layer (h-BN) well magnetic ordering nickel oxide (NiO), prototypical strongly correlated solid. Our results suggest combined chemically intuitive fragmentation can greatly advance realistic materials, thereby paving way solving important yet classically hard industrial problems devices.