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

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework. / Kjellgren, Erik Rosendahl; Reinholdt, Peter; Fitzpatrick, Aaron; Talarico, Walter N.; Jensen, Phillip Wagner Kastberg; Sauer, Stephan P. A.; Coriani, Sonia; Knecht, Stefan; Kongsted, Jacob.

In: The Journal of Chemical Physics, Vol. 160, 124114, 27.03.2024.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Kjellgren, ER, Reinholdt, P, Fitzpatrick, A, Talarico, WN, Jensen, PWK, Sauer, SPA, Coriani, S, Knecht, S & Kongsted, J 2024, 'The variational quantum eigensolver self-consistent field method within a polarizable embedded framework', The Journal of Chemical Physics, vol. 160, 124114. https://doi.org/10.48550/arXiv.2312.01926, https://doi.org/10.1063/5.0190594

APA

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. The Journal of Chemical Physics, 160, [124114]. https://doi.org/10.48550/arXiv.2312.01926, https://doi.org/10.1063/5.0190594

Vancouver

Kjellgren ER, Reinholdt P, Fitzpatrick A, Talarico WN, Jensen PWK, Sauer SPA et al. The variational quantum eigensolver self-consistent field method within a polarizable embedded framework. The Journal of Chemical Physics. 2024 Mar 27;160. 124114. https://doi.org/10.48550/arXiv.2312.01926, https://doi.org/10.1063/5.0190594

Author

Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Fitzpatrick, Aaron ; Talarico, Walter N. ; Jensen, Phillip Wagner Kastberg ; Sauer, Stephan P. A. ; Coriani, Sonia ; Knecht, Stefan ; Kongsted, Jacob. / The variational quantum eigensolver self-consistent field method within a polarizable embedded framework. In: The Journal of Chemical Physics. 2024 ; Vol. 160.

Bibtex

@article{bdd6b43b53ef4a338b44934ef677f4bc,
title = "The variational quantum eigensolver self-consistent field method within a polarizable embedded framework",
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.",
keywords = "Faculty of Science, Quantum Computing, Polarizable Embedding",
author = "Kjellgren, {Erik Rosendahl} and Peter Reinholdt and Aaron Fitzpatrick and Talarico, {Walter N.} and Jensen, {Phillip Wagner Kastberg} and Sauer, {Stephan P. A.} and Sonia Coriani and Stefan Knecht and Jacob Kongsted",
year = "2024",
month = mar,
day = "27",
doi = "10.48550/arXiv.2312.01926",
language = "English",
volume = "160",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",

}

RIS

TY - JOUR

T1 - The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

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

PY - 2024/3/27

Y1 - 2024/3/27

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.

KW - Faculty of Science

KW - Quantum Computing

KW - Polarizable Embedding

U2 - 10.48550/arXiv.2312.01926

DO - 10.48550/arXiv.2312.01926

M3 - Journal article

C2 - 38533884

VL - 160

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

M1 - 124114

ER -

ID: 387028414