orbital-based multi-fragment quantum embedding for solid-state material simulation

Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding

We introduce an orbital-based multi-fragment approach on top of the periodic density matrix embedding theory, resulting in a significantly smaller problem size for the current near-term quantum computer.We demonstrate the accuracy and efficiency of our method compared with the conventional methodologies and experiments on solid-state systems with complex electronic structures.These include spin polarized states of a hydrogen chain, the equation of states of a boron nitride layer as well as the magnetic ordering in nickel oxide, a prototypical strongly correlated solid.Our results suggest that quantum embedding combined with a chemicallyintuitive fragmentation can greatly advance quantum simulation of realistic materials, thereby paving the way for solving important yet classically hard industrial problems on near-term quantum devices.