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.

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