Determining the ground and excited state properties of materials is considered one of the most promising applications of quantum computers. This paper develops a quantum algorithm that significantly reduces the estimated cost of material simulations, achieving up to a 6-order-of-magnitude improvement in circuit depth for simulating time dynamics in SrVO3 compared to previous algorithms. This is accomplished through a combination of techniques: highly localized and physically compact representations of materials Hamiltonians in the Wannier basis, a hybrid fermion-to-qubit mapping, and an efficient circuit compiler. These methods leverage the locality of materials Hamiltonians, resulting in quantum circuits with depth independent of system size. While resources for material simulation remain beyond current hardware, the results suggest realistic simulations of specific properties might be feasible on near-term devices.

Laura Clinton, Toby Cubitt, Brian Flynn, Filippo Maria Gambetta, Joel Klassen, Ashley Montanaro, Stephen Piddock, Raul A. Santos, Evan Sheridan