Variational quantum-algorithm based self-consistent calculations for the two-site DMFT model on noisy quantum computing hardware

Abstract:Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical resources required for the solution of the underlying auxiliary Anderson impurity model. Here, the one-to-one mapping between electronic orbitals and the state of a qubit register suggests a significant computational advantage for the use of a Quantum Computer (QC) for solving this task. In this work we present a QC approach to solve a two-site DMFT model based on the Variational Quantum Eigensolver (VQE) algorithm. We analyse the propagation of stochastic and device errors through the algorithm and their effects on the calculated self-energy. Therefore, we systematically compare results obtained on simulators with calculations on the IBMQ Ehningen QC hardware. We suggest a means to overcome unphysical features in the self-energy which already result from purely stochastic noise. Based hereon, we demonstrate the feasibility to obtain self-consistent results of the two-site DMFT model based on VQE simulations with a finite number of shots.

Strongly Correlated Electrons (cond-mat.str-el); Quantum Physics (quant-ph)

arXiv:2311.10402 [cond-mat.str-el]

(or arXiv:2311.10402v3 [cond-mat.str-el] for this version)

https://doi.org/10.48550/arXiv.2311.10402 Focus to learn more arXiv-issued DOI via DataCite

J. Phys.: Condens. Matter 37 225901 (2025)

https://doi.org/10.1088/1361-648X/add4db Focus to learn more DOI(s) linking to related resources

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