Simulating the Electronic Structure of Spin Defects on Quantum Computers

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