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    Quantum Solver of Contracted Eigenvalue Equations for Scalable Molecular Simulations on Quantum Computing Devices

    Scott E. Smart and David A. Mazziotti*

    • Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA

    • *damazz@uchicago.edu

    Phys. Rev. Lett. 126, 070504 – Published 18 February, 2021

    DOI: https://doi.org/10.1103/PhysRevLett.126.070504

    Abstract

    The accurate computation of ground and excited states of many-fermion quantum systems is one of the most consequential, contemporary challenges in the physical and computational sciences whose solution stands to benefit significantly from the advent of quantum computing devices. Existing methodologies using phase estimation or variational algorithms have potential drawbacks such as deep circuits requiring substantial error correction or nontrivial high-dimensional classical optimization. Here, we introduce a quantum solver of contracted eigenvalue equations, the quantum analog of classical methods for the energies and reduced density matrices of ground and excited states. The solver does not require deep circuits or difficult classical optimization and achieves an exponential speed-up over its classical counterpart. We demonstrate the algorithm though computations on both a quantum simulator and two IBM quantum processing units.

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