The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
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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 |
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Udgiver | arxiv.org |
Vol/bind | 2312.01926 |
Antal sider | 19 |
DOI | |
Status | Udgivet - 4 dec. 2023 |
- Det Natur- og Biovidenskabelige Fakultet
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