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Argonne & Univ. of Chicago: Using Quantum Computers to Simulate Quantum Materials

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Research study titled “Simulating the electronic structure of spin defects on quantum computers,” by Argonne National Laboratory and the University of Chicago.

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.”

Find the open access technical paper here. Published Mar. 2022.  Argonne’s news summary can be found here.

DOI:https://doi.org/10.1103/PRXQuantum.3.010339. Benchen Huang, Marco Govoni, and Giulia Galli
PRX Quantum 3, 010339 – Published 10 March 2022

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