The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
Research output: Working paper › Preprint › Research
Final published version, 2.83 MB, PDF document
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.
|Number of pages
|Published - 4 Dec 2023
- Faculty of Science - Quantum Computing, Polarizable Embedding