Towards near-term quantum simulation of materials

Determining the ground and excited-state properties of materials is a promising application of quantum computers, but near-term hardware is limited by circuit depth and qubit counts far beyond current capabilities. This work develops a set of techniques that substantially reduce estimated costs for materials simulations, achieving up to six orders of magnitude depth improvement for a Trotter layer of time-dynamics simulation in SrVO3 compared to prior algorithms. The approach leverages highly localized, physically compact Hamiltonian representations in the Wannier basis, a hybrid fermion-to-qubit mapping that combines compact encodings with Jordan–Wigner, and an efficient circuit compiler and swap-network optimizer. By exploiting the locality of materials Hamiltonians, the resulting circuits exhibit depth independent of system size for a single Trotter or variational layer. While resource requirements remain above current hardware capabilities, these results indicate that realistic simulations of selected properties could be feasible on near-term devices when quantum algorithm design is closely tailored to material structure and application goals.