The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
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Date
2024-03-27
Publication Type
Journal Article
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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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published
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Volume
160 (12)
Pages / Article No.
124114
Publisher
American Institute of Physics
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Subject
Quantum chemistry; Self consistent field methods; Eigenvalue algorithm; Quantum simulators; Quantum computing; Variational methods
Organisational unit
02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.