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

• URL: http://arxiv.org/abs/2312.01926v2
• Date: Tue, 20 Feb 2024 11:46:45 GMT
• Title: The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
• Authors: Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W. K. Jensen, Stephan P. A. Sauer, Sonia Coriani, Stefan Knecht, and Jacob Kongsted
• Abstract summary: We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE) 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. 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.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• 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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