Simulating the electronic structure of spin defects on quantum computers

Abstract: We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond and on the double vacancy in 4H-SiC, which are of interest for the realization of quantum technologies. We employ a recently developed first-principle quantum embedding theory to describe point defects embedded in a periodic crystal, and to derive an effective Hamiltonian, which is then transformed to a qubit Hamiltonian by means of a parity transformation. We use the variational quantum eigensolver (VQE) and quantum subspace expansion methods to obtain the ground and excited states of spin qubits, respectively, and we propose a promising strategy for noise mitigation. We show that by combining zero-noise extrapolation techniques and constraints on electron occupation to overcome the unphysical state problem of the VQE algorithm, one can obtain reasonably accurate results on near-term-noisy architectures for ground and excited state properties of spin defects.