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

Publikation: Working paperPreprintForskning

Dokumenter

  • Fulltext

    Forlagets udgivne version, 2,83 MB, PDF-dokument

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
Udgiverarxiv.org
Vol/bind2312.01926
Antal sider19
DOI
StatusUdgivet - 4 dec. 2023

Antal downloads er baseret på statistik fra Google Scholar og www.ku.dk


Ingen data tilgængelig

ID: 374893807