The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
8
Series
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).
Keywords
Other note
Citation
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