Resolving Correlated States of Benzyne on a Quantum Computer with an Error-Mitigated Quantum Contracted Eigenvalue Solver

• URL: http://arxiv.org/abs/2103.06876v2
• Date: Tue, 22 Jun 2021 18:00:04 GMT
• Title: Resolving Correlated States of Benzyne on a Quantum Computer with an Error-Mitigated Quantum Contracted Eigenvalue Solver
• Authors: Scott E. Smart, Jan-Niklas Boyn and David A. Mazziotti
• Abstract summary: We show that a contraction of the Schr"odinger equation is solved for the two-electron reduced density matrix (2-RDM) In contrast to the traditional variational quantum eigensolver, the contracted quantum eigensolver solves an integration (or contraction) of the many-electron Schr"odinger equation onto the two-electron space.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The simulation of strongly correlated many-electron systems is one of the most promising applications for near-term quantum devices. Here we use a class of eigenvalue solvers (presented in Phys. Rev. Lett. 126, 070504 (2021)) in which a contraction of the Schr\"odinger equation is solved for the two-electron reduced density matrix (2-RDM) to resolve the energy splittings of ortho-, meta-, and para-isomers of benzyne ${\textrm C_6} {\textrm H_4}$. In contrast to the traditional variational quantum eigensolver, the contracted quantum eigensolver solves an integration (or contraction) of the many-electron Schr\"odinger equation onto the two-electron space. The quantum solution of the anti-Hermitian part of the contracted Schr\"odinger equation (qACSE) provides a scalable approach with variational parameters that has its foundations in 2-RDM theory. Experimentally, a variety of error mitigation strategies enable the calculation, including a linear shift in the 2-RDM targeting the iterative nature of the algorithm as well as a projection of the 2-RDM onto the convex set of approximately $N$-representable 2-RDMs defined by the 2-positive (DQG) $N$-representability conditions. The relative energies exhibit single-digit millihartree errors, capturing a large part of the electron correlation energy, and the computed natural orbital occupations reflect the significant differences in the electron correlation of the isomers.

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