The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Erik Rosendahl Kjellgren*, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W.K. Jensen, Stephan P.A. Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted

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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.

OriginalsprogEngelsk
Artikelnummer124114
TidsskriftJournal of Chemical Physics
Vol/bind160
Udgave nummer12
Antal sider9
ISSN0021-9606
DOI
StatusUdgivet - mar. 2024

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