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.

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Simulated Quantum Computation of Molecular Energies
• Unconditional quantum teleportation between distant solid-state qubits
• Hybrid quantum-classical algorithms and quantum error mitigation
• Self-consistent hybrid functional for condensed systems
• Screened Coulomb interaction in the maximally localized Wannier basis
• Is the Trotterized UCCSD Ansatz chemically well-defined?
• Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
• Finite temperature quantum embedding theories for correlated systems
• Variational Quantum Eigensolver for Frustrated Quantum Systems
• Quantum-classical hybrid algorithm using an error-mitigating $N$-representability condition to compute the Mott metal-insulator transition
• A finite field approach to solving the Bethe Salpeter equation
• Quantum Simulation of Resonant Transitions for Solving the Eigen-problem of an Effective Water Hamiltonian

Cited by in corpus (15)

• Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
• Roadmap on Electronic Structure Codes in the Exascale Era
• Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
• MQT QMAP: Efficient Quantum Circuit Mapping
• Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding
• Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization
• Quantum Computation of Reactions on Surfaces Using Local Embedding
• Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
• Evaluating a quantum-classical quantum Monte Carlo algorithm with Matchgate shadows
• A general framework for active space embedding methods: applications in quantum computing
• Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
• Scattering phase shifts from a quantum computer
• Multi-configurational nature of electron correlation within nitrogen vacancy centers in diamond
• Encoded probabilistic imaginary-time evolution on a trapped-ion quantum computer for ground and excited states of spin qubits
• Demonstration of a variational quantum eigensolver with a solid-state spin system under ambient conditions