@article{TEXTUAL,
      recid = {11481},
      author = {Huang, Benchen and Govoni, Marco and Galli, Giulia},
      title = {Simulating the Electronic Structure of Spin Defects on  Quantum Computers},
      journal = {PRX Quantum},
      address = {2022-03-10},
      number = {TEXTUAL},
      abstract = {We present calculations of both 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 Si C, which are of interest for the  realization of quantum technologies. We employ a recently  developed first-principles 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.},
      url = {http://knowledge.uchicago.edu/record/11481},
}