Variational quantum simulation for periodic materials

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in arbitrary dimensions, for a hydrogen chain, we numerically demonstrate that the UCC ansatz implemented on a quantum circuit can be successfully optimized with a small deviation from the exact diagonalization over the entire range of the potential energy curves. Furthermore, by using the quantum subspace expansion method, in which we truncate the Hilbert space within the linear response regime from the ground state, the quasiparticle band structure is computed as charged excited states. Our work establishes a powerful interface between the rapidly developing quantum technology and modern material science.

Automated summary

In this paper, we present a quantum-classical hybrid algorithm for simulating electronic structures of periodic systems. By extending the unitary coupled cluster (UCC) theory and using the quantum subspace expansion method, we successfully optimized the UCC ansatz and computed the quasiparticle band structure.