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


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

“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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