The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2024-03-28
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en
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8
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Journal of Chemical Physics, Volume 160, issue 12, pp. 1-8
Abstract
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting algorithm, PE-VQE-SCF, on quantum simulators and demonstrate that the computational stress on the quantum device is only slightly increased in terms of gate counts compared to regular VQE-SCF. On the other hand, no increase in shot noise was observed. We illustrate how PE-VQE-SCF may lead to the modeling of real chemical systems using a simulation of the reaction barrier of the Diels-Alder reaction between furan and ethene as an example.Description
Publisher Copyright: © 2024 Author(s).
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Kjellgren, E R, Reinholdt, P, Fitzpatrick, A, Talarico, W N, Jensen, P W K, Sauer, S P A, Coriani, S, Knecht, S & Kongsted, J 2024, ' The variational quantum eigensolver self-consistent field method within a polarizable embedded framework ', Journal of Chemical Physics, vol. 160, no. 12, 124114, pp. 1-8 . https://doi.org/10.1063/5.0190594