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

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 th...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-03, Vol.160 (12)
Main Authors: Kjellgren, Erik Rosendahl, Reinholdt, Peter, Fitzpatrick, Aaron, Talarico, Walter N., Jensen, Phillip W. K., Sauer, Stephan P. A., Coriani, Sonia, Knecht, Stefan, Kongsted, Jacob
Format: Article
Language:English
Subjects:
Algorithms
Diels-Alder reactions
Embedding
Ethylene
Gate counting
Quantum computing
Self consistent fields
Shot noise
Simulators
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0190594