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.
Original language | English |
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Article number | 124114 |
Journal | The Journal of Chemical Physics |
Volume | 160 |
Number of pages | 8 |
ISSN | 0021-9606 |
DOIs | |
Publication status | Published - 27 Mar 2024 |
Keywords
- Faculty of Science
- Quantum Computing
- Polarizable Embedding