Reduced density matrix sampling : Self-consistent embedding and multiscale electronic structure on current generation quantum computers

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Tilly, Jules and Sriluckshmy, P. V. and Patel, Akashkumar and Fontana, Enrico and Rungger, Ivan and Grant, Edward and Anderson, Robert and Tennyson, Jonathan and Booth, George H. (2021) Reduced density matrix sampling : Self-consistent embedding and multiscale electronic structure on current generation quantum computers. Physical Review Research, 3 (3). 033230. ISSN 2643-1564 (https://doi.org/10.1103/PhysRevResearch.3.033230)

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Abstract

We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum chemistry and condensed matter physics. In both of these contexts, a strongly correlated quantum region of the extended system is isolated and self-consistently coupled to its environment via the sampling of reduced density matrices. We analyze the viability of current generation quantum devices to provide the required fidelity of these objects for a robust and efficient optimization of this subspace. We show that with a simple error mitigation strategy these self-consistent algorithms are indeed highly robust, even in the presence of significant noises on quantum hardware. Furthermore, we demonstrate the use of these density matrices for the sampling of nonenergetic properties, including dipole moments and Fermi liquid parameters in condensed phase systems, achieving a reliable accuracy with sparse sampling. It appears that uncertainties derived from the iterative optimization of these subspaces is smaller than variances in the energy for a single subspace optimization with current quantum hardware. This boosts the prospect for routine self-consistency to improve the choice of correlated subspaces in hybrid quantum-classical approaches to electronic structure for large systems in this multiscale fashion.

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