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

Erik Rosendahl Kjellgren; Peter Reinholdt; Aaron Fitzpatrick; Walter N. Talarico; Phillip Wagner Kastberg Jensen; Stephan P. A. Sauer; Sonia Coriani; Stefan Knecht; Jacob Kongsted

doi:10.48550/arXiv.2312.01926

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

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

^*Corresponding author af dette arbejde

Kemisk Institut

Publikation: Working paper › Preprint › Forskning

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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.

Originalsprog	Engelsk
Udgiver	arxiv.org
Vol/bind	2312.01926
Antal sider	19
DOI	https://doi.org/10.48550/arXiv.2312.01926
Status	Udgivet - 4 dec. 2023

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Det Natur- og Biovidenskabelige Fakultet

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10.48550/arXiv.2312.01926Licens: CC BY

FulltextForlagets udgivne version, 2,83 MBLicens: CC BY

Citationsformater

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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.",

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AU - Kjellgren, Erik Rosendahl

AU - Reinholdt, Peter

AU - Fitzpatrick, Aaron

AU - Talarico, Walter N.

AU - Jensen, Phillip Wagner Kastberg

AU - Sauer, Stephan P. A.

AU - Coriani, Sonia

AU - Knecht, Stefan

AU - Kongsted, Jacob

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N2 - 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.

AB - 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.

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