The variational quantum eigensolver self-consistent field method within a polarizable embedded framework.
| Autor: | Kjellgren ER; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark., Reinholdt P; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark., Fitzpatrick A; Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland., Talarico WN; Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland.; Department of Applied Physics, QTF Centre of Excellence, Center for Quantum Engineering, Aalto University School of Science, FIN-00076 AALTO Espoo, Finland., Jensen PWK; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark., Sauer SPA; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark., Coriani S; DTU Chemistry - Department of Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark., Knecht S; Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland.; ETH Zürich, Department of Chemistry and Applied Life Sciences, Vladimir-Prelog-Weg 1-5/10, CH-8093 Zürich, Switzerland., Kongsted J; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2024 Mar 28; Vol. 160 (12). |
| DOI: | 10.1063/5.0190594 |
| Abstrakt: | 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. (© 2024 Author(s). Published under an exclusive license by AIP Publishing.) |
| Databáze: | MEDLINE |
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