The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
| Published: |
2023
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| _version_ | 1866916962122072064 |
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| author | Kjellgren, Erik Rosendahl Reinholdt, Peter Fitzpatrick, Aaron Talarico, Walter N. Jensen, Phillip W. K. Sauer, Stephan P. A. Coriani, Sonia Knecht, Stefan Kongsted, Jacob |
| author_facet | Kjellgren, Erik Rosendahl Reinholdt, Peter Fitzpatrick, Aaron Talarico, Walter N. Jensen, Phillip W. K. Sauer, Stephan P. A. Coriani, Sonia Knecht, Stefan Kongsted, Jacob |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_01926 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | The variational quantum eigensolver self-consistent field method within a polarizable embedded framework Kjellgren, Erik Rosendahl Reinholdt, Peter Fitzpatrick, Aaron Talarico, Walter N. Jensen, Phillip W. K. Sauer, Stephan P. A. Coriani, Sonia Knecht, Stefan Kongsted, Jacob Quantum Physics Chemical Physics 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. |
| title | The variational quantum eigensolver self-consistent field method within a polarizable embedded framework |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2312.01926 |